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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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/HIV115-1dc84ba8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV115-1dc84ba8/inputs/seq.fa: 1 curr_seq: _UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUACUGAGAGACAGGCUAAUUUUUUAGGGAAGAUCUGGCCUUCCUACAAGGGAAGGCCAGGGAAUUUUCUUCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCUUCA 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 115 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: 580 n_atoms_counter: 580 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................................((((((((((((....))))))))))))........................................((((....))))._ chain: 1: _................((..........................................................................................))....._ nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 39, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 34, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 17, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 16, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 109 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 115.000000 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -466.462727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462727 (E_RNA) where: Base-Base interactions energy: -18.666 where: short stacking energy: -18.666 Base-Backbone interact. energy: -0.000 local terms energy: -447.796618 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -51.264 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: -599.523037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523037 (E_RNA) where: Base-Base interactions energy: -270.578 where: short stacking energy: -265.997 Base-Backbone interact. energy: -0.354 local terms energy: -328.590981 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -62.734 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: -555.318930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318930 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -235.067 Base-Backbone interact. energy: -0.038 local terms energy: -318.496141 where: bonds (distance) C4'-P energy: -83.461 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -71.090 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -541.933253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.933253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933253 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -217.370 Base-Backbone interact. energy: 1.138 local terms energy: -306.409331 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -504.481007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081007 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.741 local terms energy: -289.969169 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -465.456254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.456254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.456254 (E_RNA) where: Base-Base interactions energy: -18.000 where: short stacking energy: -18.000 Base-Backbone interact. energy: -0.000 local terms energy: -447.456462 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -103.773 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -96.511 tors. eta vs tors. theta energy: -51.418 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: -466.428101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.428101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428101 (E_RNA) where: Base-Base interactions energy: -18.940 where: short stacking energy: -18.940 Base-Backbone interact. energy: -0.000 local terms energy: -447.488504 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -103.773 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -51.413 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: -466.428129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.428129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428129 (E_RNA) where: Base-Base interactions energy: -18.940 where: short stacking energy: -18.940 Base-Backbone interact. energy: -0.000 local terms energy: -447.488504 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -103.773 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -51.413 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: -471.633316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633316 (E_RNA) where: Base-Base interactions energy: -62.618 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.000 local terms energy: -409.015624 where: bonds (distance) C4'-P energy: -96.203 bonds (distance) P-C4' energy: -87.984 flat angles C4'-P-C4' energy: -82.874 flat angles P-C4'-P energy: -89.354 tors. eta vs tors. theta energy: -52.600 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: -465.517229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.517229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517229 (E_RNA) where: Base-Base interactions energy: -19.081 where: short stacking energy: -19.081 Base-Backbone interact. energy: -0.000 local terms energy: -446.436468 where: bonds (distance) C4'-P energy: -111.144 bonds (distance) P-C4' energy: -103.766 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -96.426 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -465.341969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.341969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.341969 (E_RNA) where: Base-Base interactions energy: -19.081 where: short stacking energy: -19.081 Base-Backbone interact. energy: -0.000 local terms energy: -446.261088 where: bonds (distance) C4'-P energy: -111.144 bonds (distance) P-C4' energy: -103.766 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -96.426 tors. eta vs tors. theta energy: -51.371 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: -667.112834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.112834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.112834 (E_RNA) where: Base-Base interactions energy: -322.789 where: short stacking energy: -278.395 Base-Backbone interact. energy: -0.144 local terms energy: -344.180151 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -71.140 flat angles C4'-P-C4' energy: -78.280 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -72.854 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: 3 Temperature: 0.950000 Total energy: -798.610936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.610936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.610936 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -243.560 Base-Backbone interact. energy: -0.833 local terms energy: -337.087739 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -75.877 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -65.875 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -577.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312515 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -224.807 Base-Backbone interact. energy: -0.540 local terms energy: -296.867043 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -702.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.145548 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -211.107 Base-Backbone interact. energy: -1.337 local terms energy: -282.513006 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -46.114 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -601.922241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722241 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -187.433 Base-Backbone interact. energy: 0.311 local terms energy: -264.589222 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -474.674727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.674727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.674727 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.846 local terms energy: -231.265491 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -19.605 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: 3 Temperature: 1.200000 Total energy: -469.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033887 (E_RNA) where: Base-Base interactions energy: -213.153 where: short stacking energy: -105.929 Base-Backbone interact. energy: 0.341 local terms energy: -201.221933 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: 4.333 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -444.091091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.091091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.891091 (E_RNA) where: Base-Base interactions energy: -192.598 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.497 local terms energy: -225.795889 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -310.727139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.727139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.727139 (E_RNA) where: Base-Base interactions energy: -103.702 where: short stacking energy: -82.051 Base-Backbone interact. energy: 0.395 local terms energy: -207.420200 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: 6.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -464.628442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.628442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.028442 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -121.375 Base-Backbone interact. energy: 1.756 local terms energy: -188.433310 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -2.247 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1004.412642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.412642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.012642 (E_RNA) where: Base-Base interactions energy: -567.634 where: short stacking energy: -311.331 Base-Backbone interact. energy: -1.250 local terms energy: -349.128263 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -630.493166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.493166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.493166 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -226.485 Base-Backbone interact. energy: -0.215 local terms energy: -307.848329 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -39.355 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -817.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.149329 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -217.628 Base-Backbone interact. energy: -1.970 local terms energy: -329.384007 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -70.718 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -52.193 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -550.722861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922861 (E_RNA) where: Base-Base interactions energy: -249.700 where: short stacking energy: -217.589 Base-Backbone interact. energy: -1.594 local terms energy: -297.628983 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -573.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590116 (E_RNA) where: Base-Base interactions energy: -316.565 where: short stacking energy: -175.907 Base-Backbone interact. energy: 4.429 local terms energy: -248.454033 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -608.354187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554187 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -184.955 Base-Backbone interact. energy: 1.166 local terms energy: -267.505362 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -73.306 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -33.831 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: 4 Temperature: 1.200000 Total energy: -505.338040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.338040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538040 (E_RNA) where: Base-Base interactions energy: -243.177 where: short stacking energy: -128.005 Base-Backbone interact. energy: 0.227 local terms energy: -215.588165 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: 0.996 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -543.392452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992452 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -132.917 Base-Backbone interact. energy: -3.360 local terms energy: -226.419790 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -2.393 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -551.676875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.676875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076875 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -128.823 Base-Backbone interact. energy: 0.880 local terms energy: -230.608869 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -287.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.269123 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -101.166 Base-Backbone interact. energy: -1.623 local terms energy: -160.715489 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: 17.944 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1025.017060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.017060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.617060 (E_RNA) where: Base-Base interactions energy: -587.860 where: short stacking energy: -290.987 Base-Backbone interact. energy: -0.505 local terms energy: -350.251691 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -79.804 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -889.034718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.034718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.834718 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -259.818 Base-Backbone interact. energy: -1.237 local terms energy: -322.972763 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -67.922 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -651.010550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.010550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.010550 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -221.380 Base-Backbone interact. energy: 1.144 local terms energy: -320.788430 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -75.845 flat angles C4'-P-C4' energy: -77.743 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -50.017 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -700.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.568213 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -236.349 Base-Backbone interact. energy: -2.933 local terms energy: -304.667537 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -74.007 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -560.877760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677760 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -167.965 Base-Backbone interact. energy: -1.733 local terms energy: -264.234527 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -595.411691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011691 (E_RNA) where: Base-Base interactions energy: -313.227 where: short stacking energy: -168.135 Base-Backbone interact. energy: 0.597 local terms energy: -241.382237 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -25.471 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -573.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586922 (E_RNA) where: Base-Base interactions energy: -274.397 where: short stacking energy: -149.285 Base-Backbone interact. energy: -2.053 local terms energy: -227.137729 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -635.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874978 (E_RNA) where: Base-Base interactions energy: -300.258 where: short stacking energy: -129.113 Base-Backbone interact. energy: 1.079 local terms energy: -237.696485 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -8.433 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: 5 Temperature: 1.300000 Total energy: -607.133269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533269 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -137.657 Base-Backbone interact. energy: -1.039 local terms energy: -209.217442 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -422.885620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.885620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885620 (E_RNA) where: Base-Base interactions energy: -195.800 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.116 local terms energy: -181.969549 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: 8.400 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1047.286680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.286680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.686680 (E_RNA) where: Base-Base interactions energy: -628.139 where: short stacking energy: -307.524 Base-Backbone interact. energy: -2.189 local terms energy: -332.358950 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -68.504 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -917.329515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.329515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.329515 (E_RNA) where: Base-Base interactions energy: -507.938 where: short stacking energy: -263.821 Base-Backbone interact. energy: 0.151 local terms energy: -310.541931 where: bonds (distance) C4'-P energy: -70.899 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -616.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.750516 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -218.168 Base-Backbone interact. energy: 0.860 local terms energy: -298.166552 where: bonds (distance) C4'-P energy: -71.473 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -50.819 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: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -684.354869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.354869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.154869 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -184.181 Base-Backbone interact. energy: 1.181 local terms energy: -298.570750 where: bonds (distance) C4'-P energy: -70.440 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -50.337 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -700.546496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.546496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.946496 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -179.360 Base-Backbone interact. energy: 0.598 local terms energy: -289.411220 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -77.700 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -565.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797205 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.977 local terms energy: -243.543696 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -667.004764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404764 (E_RNA) where: Base-Base interactions energy: -317.493 where: short stacking energy: -125.539 Base-Backbone interact. energy: 3.560 local terms energy: -250.471194 where: bonds (distance) C4'-P energy: -79.357 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -643.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363887 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -152.431 Base-Backbone interact. energy: 0.375 local terms energy: -213.462034 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -66.768 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -648.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767155 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -154.482 Base-Backbone interact. energy: 0.072 local terms energy: -227.294285 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -27.382 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -481.716002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.716002 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -116.302 Base-Backbone interact. energy: 1.718 local terms energy: -184.411567 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1080.484453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.484453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.884453 (E_RNA) where: Base-Base interactions energy: -629.175 where: short stacking energy: -306.902 Base-Backbone interact. energy: -0.808 local terms energy: -365.901761 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -93.605 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -949.411404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.411404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.611404 (E_RNA) where: Base-Base interactions energy: -516.953 where: short stacking energy: -249.617 Base-Backbone interact. energy: -2.450 local terms energy: -338.208515 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -78.833 flat angles C4'-P-C4' energy: -83.613 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -629.445475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.445475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.845475 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -213.828 Base-Backbone interact. energy: 0.749 local terms energy: -301.329966 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -76.955 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -772.205270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.205270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.605270 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -198.183 Base-Backbone interact. energy: 6.150 local terms energy: -267.379090 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -685.251886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.851886 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -205.736 Base-Backbone interact. energy: 4.904 local terms energy: -280.583044 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -29.378 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -711.669078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.669078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069078 (E_RNA) where: Base-Base interactions energy: -364.694 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.731 local terms energy: -243.644052 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -632.186438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.186438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386438 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -174.628 Base-Backbone interact. energy: -1.454 local terms energy: -247.765351 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -29.690 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -679.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303383 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -156.168 Base-Backbone interact. energy: -1.015 local terms energy: -229.220564 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -681.797820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.797820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597820 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -157.480 Base-Backbone interact. energy: 2.189 local terms energy: -208.664911 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -10.642 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -478.582708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.182708 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -113.097 Base-Backbone interact. energy: -1.898 local terms energy: -214.163284 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1006.705132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.705132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.105132 (E_RNA) where: Base-Base interactions energy: -563.910 where: short stacking energy: -271.738 Base-Backbone interact. energy: -1.278 local terms energy: -347.916772 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -74.991 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1038.329141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.329141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.129141 (E_RNA) where: Base-Base interactions energy: -623.351 where: short stacking energy: -296.191 Base-Backbone interact. energy: 0.896 local terms energy: -327.674065 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -88.200 (S_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: 8 Temperature: 1.000000 Total energy: -897.955659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.955659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.755659 (E_RNA) where: Base-Base interactions energy: -549.968 where: short stacking energy: -256.646 Base-Backbone interact. energy: 1.636 local terms energy: -297.423816 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -58.245 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: 8 Temperature: 1.050000 Total energy: -709.117944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.117944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.317944 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -205.825 Base-Backbone interact. energy: -1.298 local terms energy: -303.667426 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -849.402419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.402419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.402419 (E_RNA) where: Base-Base interactions energy: -449.853 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.458 local terms energy: -281.091072 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -36.985 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -727.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.979147 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -225.879 Base-Backbone interact. energy: 0.990 local terms energy: -266.387571 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -728.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.871911 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -178.327 Base-Backbone interact. energy: 0.295 local terms energy: -232.052154 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -585.793384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193384 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -142.376 Base-Backbone interact. energy: 3.872 local terms energy: -216.061907 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -7.966 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -753.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.306494 (E_RNA) where: Base-Base interactions energy: -375.468 where: short stacking energy: -182.640 Base-Backbone interact. energy: -1.663 local terms energy: -257.175514 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -479.547881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.547881 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.748 local terms energy: -178.499614 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1009.569525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.569525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.969525 (E_RNA) where: Base-Base interactions energy: -567.041 where: short stacking energy: -267.270 Base-Backbone interact. energy: -3.047 local terms energy: -345.881944 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -73.968 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1071.339034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.339034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.939034 (E_RNA) where: Base-Base interactions energy: -634.120 where: short stacking energy: -322.832 Base-Backbone interact. energy: -1.470 local terms energy: -349.348893 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -851.402178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.402178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.802178 (E_RNA) where: Base-Base interactions energy: -511.267 where: short stacking energy: -247.238 Base-Backbone interact. energy: 1.011 local terms energy: -283.546613 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -937.009724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.009724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.809724 (E_RNA) where: Base-Base interactions energy: -524.198 where: short stacking energy: -237.114 Base-Backbone interact. energy: -0.629 local terms energy: -296.983041 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -56.113 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -718.579331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.579331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.779331 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -217.607 Base-Backbone interact. energy: -3.180 local terms energy: -291.727708 where: bonds (distance) C4'-P energy: -68.199 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -810.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407446 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -204.895 Base-Backbone interact. energy: 1.003 local terms energy: -264.080332 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -36.496 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: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -694.854353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.854353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.254353 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -198.997 Base-Backbone interact. energy: -0.488 local terms energy: -247.628091 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -35.421 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -807.232258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.232258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.432258 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -186.202 Base-Backbone interact. energy: 0.894 local terms energy: -254.863013 where: bonds (distance) C4'-P energy: -56.872 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -575.768517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768517 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.590 local terms energy: -227.047780 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -19.655 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -570.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.955158 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -134.052 Base-Backbone interact. energy: -2.272 local terms energy: -222.246455 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -74.502 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -5.321 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1087.771391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.771391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.371391 (E_RNA) where: Base-Base interactions energy: -644.824 where: short stacking energy: -317.053 Base-Backbone interact. energy: -0.068 local terms energy: -356.479808 where: bonds (distance) C4'-P energy: -75.096 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -960.216288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.216288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.016288 (E_RNA) where: Base-Base interactions energy: -552.565 where: short stacking energy: -255.374 Base-Backbone interact. energy: -0.931 local terms energy: -309.519838 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1068.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.493358 (E_RNA) where: Base-Base interactions energy: -617.752 where: short stacking energy: -269.131 Base-Backbone interact. energy: 1.286 local terms energy: -330.026758 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -51.194 tors. eta vs tors. theta energy: -63.705 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -858.368266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.168266 (E_RNA) where: Base-Base interactions energy: -502.375 where: short stacking energy: -227.999 Base-Backbone interact. energy: -1.390 local terms energy: -302.403273 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -51.745 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -827.061882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.061882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.461882 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -217.210 Base-Backbone interact. energy: 1.811 local terms energy: -269.477660 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -43.471 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -569.852126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852126 (E_RNA) where: Base-Base interactions energy: -297.134 where: short stacking energy: -163.102 Base-Backbone interact. energy: 1.167 local terms energy: -255.884961 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -30.764 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -808.185398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.185398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.185398 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -196.488 Base-Backbone interact. energy: 3.473 local terms energy: -270.771224 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -64.230 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -597.709238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909238 (E_RNA) where: Base-Base interactions energy: -293.229 where: short stacking energy: -135.694 Base-Backbone interact. energy: -1.411 local terms energy: -238.268906 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -619.327997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.327997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127997 (E_RNA) where: Base-Base interactions energy: -309.235 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.237 local terms energy: -239.656104 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -17.638 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: 10 Temperature: 1.350000 Total energy: -548.205834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.005834 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -114.144 Base-Backbone interact. energy: 0.971 local terms energy: -219.476808 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -12.587 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1097.212909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.212909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.812909 (E_RNA) where: Base-Base interactions energy: -648.411 where: short stacking energy: -313.340 Base-Backbone interact. energy: -0.933 local terms energy: -361.469075 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -79.381 flat angles C4'-P-C4' energy: -82.772 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1072.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.008347 (E_RNA) where: Base-Base interactions energy: -629.523 where: short stacking energy: -295.890 Base-Backbone interact. energy: -1.789 local terms energy: -318.696668 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -68.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -960.921210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.921210 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -265.781 Base-Backbone interact. energy: 1.125 local terms energy: -321.195536 where: bonds (distance) C4'-P energy: -66.379 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -72.895 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -892.699916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.699916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.099916 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -231.331 Base-Backbone interact. energy: -2.330 local terms energy: -309.553853 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -78.866 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -47.379 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -795.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.469996 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -216.965 Base-Backbone interact. energy: -2.606 local terms energy: -267.618601 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -45.702 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -847.831383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.831383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.631383 (E_RNA) where: Base-Base interactions energy: -456.386 where: short stacking energy: -228.473 Base-Backbone interact. energy: -1.265 local terms energy: -265.980522 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -72.566 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -490.110429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.110429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.510429 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -138.157 Base-Backbone interact. energy: -1.210 local terms energy: -241.186343 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -662.133045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.133045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333045 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -178.840 Base-Backbone interact. energy: -0.526 local terms energy: -238.874236 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -39.531 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -643.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871796 (E_RNA) where: Base-Base interactions energy: -343.615 where: short stacking energy: -143.428 Base-Backbone interact. energy: -1.307 local terms energy: -211.949240 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -14.880 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: 11 Temperature: 1.350000 Total energy: -586.199804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199804 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -134.044 Base-Backbone interact. energy: -2.175 local terms energy: -219.717439 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -8.061 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1101.360595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.360595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.560595 (E_RNA) where: Base-Base interactions energy: -657.606 where: short stacking energy: -309.129 Base-Backbone interact. energy: -0.963 local terms energy: -359.990699 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -77.880 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -78.961 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: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1080.215205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.215205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.615205 (E_RNA) where: Base-Base interactions energy: -625.804 where: short stacking energy: -300.372 Base-Backbone interact. energy: -3.618 local terms energy: -330.193440 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -77.312 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -943.487520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.487520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.287520 (E_RNA) where: Base-Base interactions energy: -548.243 where: short stacking energy: -249.327 Base-Backbone interact. energy: 0.294 local terms energy: -298.338590 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -60.424 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1005.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.796393 (E_RNA) where: Base-Base interactions energy: -576.307 where: short stacking energy: -280.168 Base-Backbone interact. energy: 2.498 local terms energy: -321.987020 where: bonds (distance) C4'-P energy: -66.319 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -63.521 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: 12 Temperature: 1.100000 Total energy: -933.178523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.378523 (E_RNA) where: Base-Base interactions energy: -520.635 where: short stacking energy: -232.097 Base-Backbone interact. energy: 2.461 local terms energy: -287.204434 where: bonds (distance) C4'-P energy: -71.528 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -766.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.435562 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -232.619 Base-Backbone interact. energy: -0.929 local terms energy: -264.299932 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -46.068 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -718.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.767950 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -193.811 Base-Backbone interact. energy: -0.705 local terms energy: -251.609690 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -33.109 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -439.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.440279 (E_RNA) where: Base-Base interactions energy: -196.748 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.252 local terms energy: -213.439307 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -65.590 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: 3.065 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -717.736884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.736884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936884 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -187.651 Base-Backbone interact. energy: -2.153 local terms energy: -219.696084 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -627.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492960 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -173.179 Base-Backbone interact. energy: 1.755 local terms energy: -197.623335 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -9.989 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1101.620420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.620420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.220420 (E_RNA) where: Base-Base interactions energy: -641.024 where: short stacking energy: -311.395 Base-Backbone interact. energy: -2.428 local terms energy: -371.768527 where: bonds (distance) C4'-P energy: -79.847 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -81.563 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1095.139624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.139624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.739624 (E_RNA) where: Base-Base interactions energy: -611.408 where: short stacking energy: -301.855 Base-Backbone interact. energy: -2.202 local terms energy: -359.129577 where: bonds (distance) C4'-P energy: -71.107 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -947.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.651356 (E_RNA) where: Base-Base interactions energy: -541.279 where: short stacking energy: -250.174 Base-Backbone interact. energy: -1.005 local terms energy: -306.367340 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -983.347657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.347657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.147657 (E_RNA) where: Base-Base interactions energy: -559.320 where: short stacking energy: -258.847 Base-Backbone interact. energy: -0.772 local terms energy: -308.056500 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -54.351 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: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -956.665376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.665376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.465376 (E_RNA) where: Base-Base interactions energy: -531.046 where: short stacking energy: -255.472 Base-Backbone interact. energy: -1.162 local terms energy: -300.256941 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -761.986678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.386678 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -203.102 Base-Backbone interact. energy: 1.257 local terms energy: -276.657635 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -738.662989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.662989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.662989 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.759 local terms energy: -271.496413 where: bonds (distance) C4'-P energy: -72.527 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -758.676567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.676567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.076567 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.092 local terms energy: -248.519184 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -30.601 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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -457.750113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.750113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350113 (E_RNA) where: Base-Base interactions energy: -188.833 where: short stacking energy: -121.331 Base-Backbone interact. energy: 2.037 local terms energy: -238.553791 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -15.396 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -637.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970511 (E_RNA) where: Base-Base interactions energy: -338.296 where: short stacking energy: -153.135 Base-Backbone interact. energy: -1.818 local terms energy: -219.856500 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -28.961 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: 14 Temperature: 0.900000 Total energy: -1144.491453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.491453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.291453 (E_RNA) where: Base-Base interactions energy: -676.442 where: short stacking energy: -323.669 Base-Backbone interact. energy: -1.141 local terms energy: -342.709273 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -78.062 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1056.661918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.661918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.261918 (E_RNA) where: Base-Base interactions energy: -626.985 where: short stacking energy: -288.194 Base-Backbone interact. energy: -1.704 local terms energy: -341.573522 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1077.522826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.522826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.922826 (E_RNA) where: Base-Base interactions energy: -633.920 where: short stacking energy: -290.277 Base-Backbone interact. energy: -1.754 local terms energy: -330.248159 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -74.724 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -949.159196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.159196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.759196 (E_RNA) where: Base-Base interactions energy: -515.391 where: short stacking energy: -261.799 Base-Backbone interact. energy: 0.406 local terms energy: -320.774095 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -60.170 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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -949.798128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.798128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.598128 (E_RNA) where: Base-Base interactions energy: -531.778 where: short stacking energy: -243.132 Base-Backbone interact. energy: -1.871 local terms energy: -291.949359 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -67.165 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -781.809009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.809009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.409009 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -206.603 Base-Backbone interact. energy: -0.953 local terms energy: -257.540563 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -822.816399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.816399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.616399 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.974 local terms energy: -276.876172 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -45.253 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: 14 Temperature: 1.250000 Total energy: -735.027462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.027462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.627462 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -168.315 Base-Backbone interact. energy: 0.883 local terms energy: -259.789926 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -22.243 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -739.976283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.976283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.376283 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -183.473 Base-Backbone interact. energy: -1.521 local terms energy: -257.918012 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -474.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284415 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -137.669 Base-Backbone interact. energy: -1.481 local terms energy: -201.623803 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -1.231 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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1155.978873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.978873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.778873 (E_RNA) where: Base-Base interactions energy: -674.983 where: short stacking energy: -326.320 Base-Backbone interact. energy: -2.016 local terms energy: -354.780412 where: bonds (distance) C4'-P energy: -69.923 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -81.376 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1180.833123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.633123 (E_RNA) where: Base-Base interactions energy: -699.927 where: short stacking energy: -294.862 Base-Backbone interact. energy: -0.987 local terms energy: -364.719145 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -78.095 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -88.164 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1014.835771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.835771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.235771 (E_RNA) where: Base-Base interactions energy: -595.043 where: short stacking energy: -279.667 Base-Backbone interact. energy: -2.787 local terms energy: -332.405832 where: bonds (distance) C4'-P energy: -66.749 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -953.213562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.213562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.613562 (E_RNA) where: Base-Base interactions energy: -525.974 where: short stacking energy: -263.710 Base-Backbone interact. energy: -0.243 local terms energy: -315.396078 where: bonds (distance) C4'-P energy: -70.377 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -65.439 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -987.228780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.228780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.028780 (E_RNA) where: Base-Base interactions energy: -546.014 where: short stacking energy: -248.716 Base-Backbone interact. energy: 2.922 local terms energy: -319.936446 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -849.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.796178 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -204.937 Base-Backbone interact. energy: -1.218 local terms energy: -288.229205 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -39.722 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -785.055054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.055054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.655054 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -198.141 Base-Backbone interact. energy: -1.921 local terms energy: -262.083886 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -818.960817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.960817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.160817 (E_RNA) where: Base-Base interactions energy: -487.211 where: short stacking energy: -234.744 Base-Backbone interact. energy: -2.673 local terms energy: -237.276506 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -698.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352487 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -177.810 Base-Backbone interact. energy: 4.166 local terms energy: -225.373851 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -491.398433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998433 (E_RNA) where: Base-Base interactions energy: -245.123 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.513 local terms energy: -195.362414 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1261.683212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.683212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.483212 (E_RNA) where: Base-Base interactions energy: -773.604 where: short stacking energy: -345.467 Base-Backbone interact. energy: 0.904 local terms energy: -373.783828 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -80.567 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -94.340 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: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1108.631617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.631617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.431617 (E_RNA) where: Base-Base interactions energy: -654.235 where: short stacking energy: -306.950 Base-Backbone interact. energy: -2.181 local terms energy: -328.015777 where: bonds (distance) C4'-P energy: -74.937 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1044.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.401716 (E_RNA) where: Base-Base interactions energy: -609.584 where: short stacking energy: -274.578 Base-Backbone interact. energy: -1.855 local terms energy: -329.962668 where: bonds (distance) C4'-P energy: -71.985 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -928.037269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.237269 (E_RNA) where: Base-Base interactions energy: -514.247 where: short stacking energy: -254.807 Base-Backbone interact. energy: 4.532 local terms energy: -308.522749 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -52.553 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: 16 Temperature: 1.100000 Total energy: -993.059348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.059348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.259348 (E_RNA) where: Base-Base interactions energy: -584.965 where: short stacking energy: -267.815 Base-Backbone interact. energy: -0.984 local terms energy: -279.310959 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -922.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.397469 (E_RNA) where: Base-Base interactions energy: -517.181 where: short stacking energy: -220.205 Base-Backbone interact. energy: 0.694 local terms energy: -292.909683 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -836.084705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.084705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.484705 (E_RNA) where: Base-Base interactions energy: -489.303 where: short stacking energy: -211.167 Base-Backbone interact. energy: -1.469 local terms energy: -260.713511 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -792.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.054373 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -203.213 Base-Backbone interact. energy: 0.890 local terms energy: -267.675044 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -67.439 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -726.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252123 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -180.779 Base-Backbone interact. energy: 9.756 local terms energy: -245.845296 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -24.914 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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -601.294420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.494420 (E_RNA) where: Base-Base interactions energy: -321.565 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.771 local terms energy: -178.158644 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1249.133648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.133648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.533648 (E_RNA) where: Base-Base interactions energy: -749.389 where: short stacking energy: -321.728 Base-Backbone interact. energy: -1.640 local terms energy: -386.504104 where: bonds (distance) C4'-P energy: -78.189 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -92.559 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1111.874991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.874991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.874991 (E_RNA) where: Base-Base interactions energy: -643.235 where: short stacking energy: -307.129 Base-Backbone interact. energy: -1.260 local terms energy: -359.380364 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -85.294 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1047.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.197751 (E_RNA) where: Base-Base interactions energy: -605.638 where: short stacking energy: -272.745 Base-Backbone interact. energy: -1.364 local terms energy: -318.195699 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1035.061173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.061173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.661173 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -275.877 Base-Backbone interact. energy: -1.487 local terms energy: -315.675630 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -78.177 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -820.990256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.990256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.790256 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -179.490 Base-Backbone interact. energy: 0.960 local terms energy: -291.733851 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -44.240 tors. eta vs tors. theta energy: -35.173 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -977.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.080939 (E_RNA) where: Base-Base interactions energy: -553.320 where: short stacking energy: -251.745 Base-Backbone interact. energy: -1.445 local terms energy: -311.316079 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -67.256 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -59.518 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: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -871.476981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.476981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.076981 (E_RNA) where: Base-Base interactions energy: -482.700 where: short stacking energy: -228.489 Base-Backbone interact. energy: 0.232 local terms energy: -293.609354 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -47.173 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -766.770761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.770761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.970761 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.021 local terms energy: -254.858146 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -764.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.503308 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -187.390 Base-Backbone interact. energy: -2.542 local terms energy: -239.614663 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -684.287939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.287939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287939 (E_RNA) where: Base-Base interactions energy: -345.509 where: short stacking energy: -160.374 Base-Backbone interact. energy: -1.885 local terms energy: -228.893477 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1252.695134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.695134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.295134 (E_RNA) where: Base-Base interactions energy: -752.693 where: short stacking energy: -333.415 Base-Backbone interact. energy: -1.464 local terms energy: -385.138253 where: bonds (distance) C4'-P energy: -74.813 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -82.634 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -96.572 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1118.556649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.556649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.556649 (E_RNA) where: Base-Base interactions energy: -673.144 where: short stacking energy: -321.752 Base-Backbone interact. energy: -1.791 local terms energy: -344.621483 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -73.034 flat angles C4'-P-C4' energy: -80.284 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1051.936828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.936828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.336828 (E_RNA) where: Base-Base interactions energy: -608.823 where: short stacking energy: -278.324 Base-Backbone interact. energy: -1.181 local terms energy: -312.332439 where: bonds (distance) C4'-P energy: -64.207 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1041.999428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.999428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.799428 (E_RNA) where: Base-Base interactions energy: -610.947 where: short stacking energy: -262.510 Base-Backbone interact. energy: 0.609 local terms energy: -307.461939 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -72.141 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -53.417 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1029.433052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.433052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.033052 (E_RNA) where: Base-Base interactions energy: -594.437 where: short stacking energy: -275.826 Base-Backbone interact. energy: -1.675 local terms energy: -319.921310 where: bonds (distance) C4'-P energy: -70.095 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -67.077 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -793.528201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.528201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.328201 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -187.979 Base-Backbone interact. energy: -0.660 local terms energy: -264.519371 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -39.096 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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -866.611178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.611178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.011178 (E_RNA) where: Base-Base interactions energy: -477.829 where: short stacking energy: -202.923 Base-Backbone interact. energy: -0.904 local terms energy: -294.277654 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -739.456560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.456560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.256560 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -199.491 Base-Backbone interact. energy: 7.046 local terms energy: -256.928420 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -29.466 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -780.326527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.326527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.126527 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -191.084 Base-Backbone interact. energy: 2.065 local terms energy: -243.378210 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -34.140 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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -701.667080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.667080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267080 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -166.043 Base-Backbone interact. energy: -1.819 local terms energy: -228.786776 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1226.719595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.719595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.319595 (E_RNA) where: Base-Base interactions energy: -745.904 where: short stacking energy: -333.009 Base-Backbone interact. energy: -0.801 local terms energy: -366.614430 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -92.932 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1158.915408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.915408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.915408 (E_RNA) where: Base-Base interactions energy: -691.713 where: short stacking energy: -307.235 Base-Backbone interact. energy: -0.227 local terms energy: -358.974997 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -81.437 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -92.550 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1082.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.160798 (E_RNA) where: Base-Base interactions energy: -642.719 where: short stacking energy: -271.214 Base-Backbone interact. energy: -1.264 local terms energy: -312.177830 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1035.118786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.118786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.718786 (E_RNA) where: Base-Base interactions energy: -602.141 where: short stacking energy: -276.263 Base-Backbone interact. energy: -1.663 local terms energy: -308.914889 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1027.134243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.134243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.934243 (E_RNA) where: Base-Base interactions energy: -599.116 where: short stacking energy: -267.297 Base-Backbone interact. energy: -0.544 local terms energy: -312.274402 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -61.739 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -908.717980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.717980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.117980 (E_RNA) where: Base-Base interactions energy: -501.403 where: short stacking energy: -231.332 Base-Backbone interact. energy: -2.144 local terms energy: -302.571082 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -828.997366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.997366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.397366 (E_RNA) where: Base-Base interactions energy: -471.057 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.560 local terms energy: -245.780406 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -786.014422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.014422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.814422 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -182.091 Base-Backbone interact. energy: -1.612 local terms energy: -230.010771 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -17.345 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -705.889434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.889434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.089434 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -169.863 Base-Backbone interact. energy: -1.014 local terms energy: -239.074426 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -721.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972300 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -182.710 Base-Backbone interact. energy: -0.525 local terms energy: -226.306849 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1228.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.955416 (E_RNA) where: Base-Base interactions energy: -733.934 where: short stacking energy: -305.466 Base-Backbone interact. energy: -1.521 local terms energy: -379.501313 where: bonds (distance) C4'-P energy: -80.798 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -88.639 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -80.664 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1158.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.001707 (E_RNA) where: Base-Base interactions energy: -697.954 where: short stacking energy: -307.254 Base-Backbone interact. energy: 0.251 local terms energy: -361.298741 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -77.075 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1118.585279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.585279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.785279 (E_RNA) where: Base-Base interactions energy: -662.807 where: short stacking energy: -293.881 Base-Backbone interact. energy: -1.540 local terms energy: -326.437861 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -74.468 flat angles C4'-P-C4' energy: -73.673 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1022.531375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.531375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.531375 (E_RNA) where: Base-Base interactions energy: -601.203 where: short stacking energy: -263.091 Base-Backbone interact. energy: -2.263 local terms energy: -293.065880 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -52.835 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1022.022405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.022405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.622405 (E_RNA) where: Base-Base interactions energy: -575.971 where: short stacking energy: -253.646 Base-Backbone interact. energy: -1.897 local terms energy: -330.754617 where: bonds (distance) C4'-P energy: -67.393 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -77.259 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -896.034787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.034787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.234787 (E_RNA) where: Base-Base interactions energy: -501.546 where: short stacking energy: -225.986 Base-Backbone interact. energy: -1.917 local terms energy: -291.771677 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -56.699 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -796.706733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.306733 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -191.903 Base-Backbone interact. energy: 2.697 local terms energy: -239.627412 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -786.995325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.995325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.795325 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -195.413 Base-Backbone interact. energy: -0.466 local terms energy: -242.264716 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -26.783 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -742.766290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.766290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.966290 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -179.979 Base-Backbone interact. energy: -1.039 local terms energy: -250.802233 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -676.110178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.110178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510178 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -145.865 Base-Backbone interact. energy: 0.331 local terms energy: -217.793067 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1231.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.425670 (E_RNA) where: Base-Base interactions energy: -737.129 where: short stacking energy: -328.082 Base-Backbone interact. energy: -0.443 local terms energy: -380.854199 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -89.980 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1163.761066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.761066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.561066 (E_RNA) where: Base-Base interactions energy: -694.107 where: short stacking energy: -305.665 Base-Backbone interact. energy: -1.886 local terms energy: -361.568147 where: bonds (distance) C4'-P energy: -76.437 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -87.511 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1127.440948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.440948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.440948 (E_RNA) where: Base-Base interactions energy: -646.326 where: short stacking energy: -299.922 Base-Backbone interact. energy: -0.598 local terms energy: -354.516596 where: bonds (distance) C4'-P energy: -78.506 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -69.246 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1068.585921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.585921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.385921 (E_RNA) where: Base-Base interactions energy: -623.250 where: short stacking energy: -295.884 Base-Backbone interact. energy: 0.039 local terms energy: -330.174615 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -67.495 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -68.331 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -981.397680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.397680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.597680 (E_RNA) where: Base-Base interactions energy: -552.027 where: short stacking energy: -243.289 Base-Backbone interact. energy: -1.909 local terms energy: -308.661669 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -922.003678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.003678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.803678 (E_RNA) where: Base-Base interactions energy: -532.115 where: short stacking energy: -247.691 Base-Backbone interact. energy: -0.346 local terms energy: -283.342180 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -77.205 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -851.219404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.219404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819404 (E_RNA) where: Base-Base interactions energy: -476.118 where: short stacking energy: -217.485 Base-Backbone interact. energy: -1.191 local terms energy: -260.510903 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -811.433837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.433837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.433837 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -227.717 Base-Backbone interact. energy: -1.297 local terms energy: -279.015295 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -47.955 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -800.706219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.706219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.906219 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -207.934 Base-Backbone interact. energy: -2.088 local terms energy: -270.975650 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -713.613951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.213951 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.547 local terms energy: -252.100954 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1238.897980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.897980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.297980 (E_RNA) where: Base-Base interactions energy: -762.867 where: short stacking energy: -328.210 Base-Backbone interact. energy: -0.020 local terms energy: -364.411069 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -61.559 tors. eta vs tors. theta energy: -99.162 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1147.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.253196 (E_RNA) where: Base-Base interactions energy: -685.391 where: short stacking energy: -288.805 Base-Backbone interact. energy: -1.617 local terms energy: -361.245584 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -83.469 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1163.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.543939 (E_RNA) where: Base-Base interactions energy: -676.453 where: short stacking energy: -315.599 Base-Backbone interact. energy: -0.934 local terms energy: -362.157242 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -82.408 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1033.028578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.028578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.228578 (E_RNA) where: Base-Base interactions energy: -599.483 where: short stacking energy: -255.709 Base-Backbone interact. energy: 3.306 local terms energy: -327.051002 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -74.164 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -61.375 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -961.855038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.855038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.655038 (E_RNA) where: Base-Base interactions energy: -535.504 where: short stacking energy: -262.066 Base-Backbone interact. energy: -0.642 local terms energy: -319.508338 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -77.548 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -51.037 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -988.237473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.237473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.637473 (E_RNA) where: Base-Base interactions energy: -576.823 where: short stacking energy: -250.563 Base-Backbone interact. energy: -1.509 local terms energy: -289.305332 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -829.487558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.487558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.687558 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -208.470 Base-Backbone interact. energy: -1.721 local terms energy: -268.699182 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -791.183006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.183006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.383006 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -215.130 Base-Backbone interact. energy: 1.277 local terms energy: -265.739330 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -763.437289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.437289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.237289 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -192.271 Base-Backbone interact. energy: 2.209 local terms energy: -256.497254 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -68.042 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -37.703 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -730.791894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.791894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191894 (E_RNA) where: Base-Base interactions energy: -351.404 where: short stacking energy: -165.070 Base-Backbone interact. energy: 1.331 local terms energy: -269.119615 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1264.726027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.726027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.326027 (E_RNA) where: Base-Base interactions energy: -760.448 where: short stacking energy: -331.565 Base-Backbone interact. energy: -3.445 local terms energy: -387.433257 where: bonds (distance) C4'-P energy: -76.799 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -83.615 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -89.815 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: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1190.939920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.939920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.739920 (E_RNA) where: Base-Base interactions energy: -736.291 where: short stacking energy: -305.729 Base-Backbone interact. energy: -1.295 local terms energy: -356.154229 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1127.139497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.139497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.539497 (E_RNA) where: Base-Base interactions energy: -657.399 where: short stacking energy: -301.174 Base-Backbone interact. energy: -0.409 local terms energy: -339.732324 where: bonds (distance) C4'-P energy: -66.322 bonds (distance) P-C4' energy: -78.136 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1039.513670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.513670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.313670 (E_RNA) where: Base-Base interactions energy: -606.792 where: short stacking energy: -271.702 Base-Backbone interact. energy: 0.199 local terms energy: -317.720894 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -59.367 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -976.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.791203 (E_RNA) where: Base-Base interactions energy: -570.790 where: short stacking energy: -261.248 Base-Backbone interact. energy: -1.530 local terms energy: -296.471151 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -56.357 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -936.721301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.721301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.721301 (E_RNA) where: Base-Base interactions energy: -531.342 where: short stacking energy: -231.038 Base-Backbone interact. energy: 1.697 local terms energy: -281.076419 where: bonds (distance) C4'-P energy: -58.640 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -863.934396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.934396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.534396 (E_RNA) where: Base-Base interactions energy: -462.081 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.343 local terms energy: -288.110117 where: bonds (distance) C4'-P energy: -66.424 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -779.617172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.617172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.017172 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -228.235 Base-Backbone interact. energy: -0.908 local terms energy: -243.559604 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -49.849 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -817.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.187698 (E_RNA) where: Base-Base interactions energy: -448.163 where: short stacking energy: -211.390 Base-Backbone interact. energy: -0.040 local terms energy: -244.984228 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -755.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.743538 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.925 local terms energy: -236.479313 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1226.631229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.631229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.031229 (E_RNA) where: Base-Base interactions energy: -732.218 where: short stacking energy: -325.343 Base-Backbone interact. energy: -0.388 local terms energy: -382.424959 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -81.358 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -93.085 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1177.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.056324 (E_RNA) where: Base-Base interactions energy: -714.850 where: short stacking energy: -280.174 Base-Backbone interact. energy: -2.863 local terms energy: -360.343998 where: bonds (distance) C4'-P energy: -70.531 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -89.409 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1130.240190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.240190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.840190 (E_RNA) where: Base-Base interactions energy: -677.736 where: short stacking energy: -289.098 Base-Backbone interact. energy: -1.887 local terms energy: -328.217091 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -65.231 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -74.720 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1066.207308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.207308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.007308 (E_RNA) where: Base-Base interactions energy: -617.688 where: short stacking energy: -283.682 Base-Backbone interact. energy: -1.687 local terms energy: -331.632507 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -77.068 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -947.897452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.897452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.897452 (E_RNA) where: Base-Base interactions energy: -538.050 where: short stacking energy: -265.599 Base-Backbone interact. energy: -1.653 local terms energy: -300.194491 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -53.292 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -906.477953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.477953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.077953 (E_RNA) where: Base-Base interactions energy: -492.908 where: short stacking energy: -213.428 Base-Backbone interact. energy: -1.903 local terms energy: -289.266228 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -45.558 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -855.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.357441 (E_RNA) where: Base-Base interactions energy: -469.066 where: short stacking energy: -209.236 Base-Backbone interact. energy: -0.199 local terms energy: -273.092046 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -75.405 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -782.848896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.848896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.248896 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -197.070 Base-Backbone interact. energy: 0.509 local terms energy: -273.953581 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -41.362 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -826.587331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.587331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.187331 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -202.341 Base-Backbone interact. energy: -1.495 local terms energy: -264.126329 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -820.328383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.328383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.528383 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -183.646 Base-Backbone interact. energy: -0.399 local terms energy: -278.984085 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1232.854787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.854787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.454787 (E_RNA) where: Base-Base interactions energy: -749.971 where: short stacking energy: -340.252 Base-Backbone interact. energy: -0.539 local terms energy: -368.944228 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -85.364 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1213.409890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.409890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.209890 (E_RNA) where: Base-Base interactions energy: -750.412 where: short stacking energy: -307.243 Base-Backbone interact. energy: 0.695 local terms energy: -357.493007 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -88.095 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1184.671776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.671776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.871776 (E_RNA) where: Base-Base interactions energy: -708.154 where: short stacking energy: -311.962 Base-Backbone interact. energy: -3.188 local terms energy: -354.529781 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -73.517 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -78.918 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1083.169108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.169108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.969108 (E_RNA) where: Base-Base interactions energy: -641.956 where: short stacking energy: -296.017 Base-Backbone interact. energy: -2.722 local terms energy: -323.290860 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -74.487 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -981.792553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.792553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.192553 (E_RNA) where: Base-Base interactions energy: -561.817 where: short stacking energy: -264.945 Base-Backbone interact. energy: -0.543 local terms energy: -316.832395 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -921.666118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.666118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.866118 (E_RNA) where: Base-Base interactions energy: -505.208 where: short stacking energy: -243.308 Base-Backbone interact. energy: -0.821 local terms energy: -296.836725 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -63.624 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -880.581784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.581784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.581784 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -217.115 Base-Backbone interact. energy: -0.732 local terms energy: -258.880261 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -45.193 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -844.456762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.456762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.856762 (E_RNA) where: Base-Base interactions energy: -465.185 where: short stacking energy: -224.154 Base-Backbone interact. energy: -0.263 local terms energy: -258.408233 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -45.618 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -742.704712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.704712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.304712 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.940 local terms energy: -264.091152 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -34.711 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -778.016413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.016413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.216413 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -180.060 Base-Backbone interact. energy: -0.576 local terms energy: -238.972182 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1265.693685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.693685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.293685 (E_RNA) where: Base-Base interactions energy: -798.349 where: short stacking energy: -342.463 Base-Backbone interact. energy: 0.089 local terms energy: -354.033693 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -93.863 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1220.398412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.398412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.198412 (E_RNA) where: Base-Base interactions energy: -754.470 where: short stacking energy: -320.321 Base-Backbone interact. energy: -0.113 local terms energy: -359.615076 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -92.836 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1177.846951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.846951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.046951 (E_RNA) where: Base-Base interactions energy: -694.976 where: short stacking energy: -312.517 Base-Backbone interact. energy: -3.527 local terms energy: -351.544241 where: bonds (distance) C4'-P energy: -71.993 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -77.197 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1081.562174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.562174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.162174 (E_RNA) where: Base-Base interactions energy: -642.674 where: short stacking energy: -283.102 Base-Backbone interact. energy: -3.522 local terms energy: -321.966468 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -81.033 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -69.902 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -989.021684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.021684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.021684 (E_RNA) where: Base-Base interactions energy: -580.603 where: short stacking energy: -265.600 Base-Backbone interact. energy: -0.457 local terms energy: -299.961412 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -74.393 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -57.502 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -929.580183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.580183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.380183 (E_RNA) where: Base-Base interactions energy: -532.007 where: short stacking energy: -253.708 Base-Backbone interact. energy: 1.566 local terms energy: -274.939044 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -58.157 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -850.221333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.221333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.021333 (E_RNA) where: Base-Base interactions energy: -450.701 where: short stacking energy: -202.719 Base-Backbone interact. energy: 0.345 local terms energy: -275.664512 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -888.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.840905 (E_RNA) where: Base-Base interactions energy: -482.762 where: short stacking energy: -220.090 Base-Backbone interact. energy: 0.737 local terms energy: -278.816408 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -802.741855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.741855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.941855 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -174.145 Base-Backbone interact. energy: 4.670 local terms energy: -266.167994 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -25.673 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: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -735.329747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.329747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.529747 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -171.572 Base-Backbone interact. energy: 1.186 local terms energy: -238.030977 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1250.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.791910 (E_RNA) where: Base-Base interactions energy: -759.556 where: short stacking energy: -338.480 Base-Backbone interact. energy: -1.362 local terms energy: -374.873398 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -97.356 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1191.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.821291 (E_RNA) where: Base-Base interactions energy: -729.506 where: short stacking energy: -288.990 Base-Backbone interact. energy: 0.299 local terms energy: -352.614207 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -90.374 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -76.609 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1136.391723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.391723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.591723 (E_RNA) where: Base-Base interactions energy: -667.458 where: short stacking energy: -304.507 Base-Backbone interact. energy: -3.255 local terms energy: -337.879056 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -82.224 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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1087.262346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.262346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.862346 (E_RNA) where: Base-Base interactions energy: -661.775 where: short stacking energy: -286.594 Base-Backbone interact. energy: -0.910 local terms energy: -311.176855 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -69.215 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -939.311566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.311566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.511566 (E_RNA) where: Base-Base interactions energy: -526.472 where: short stacking energy: -234.312 Base-Backbone interact. energy: 1.064 local terms energy: -304.103536 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -54.697 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -976.946759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.946759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.946759 (E_RNA) where: Base-Base interactions energy: -566.270 where: short stacking energy: -233.818 Base-Backbone interact. energy: -1.561 local terms energy: -283.116119 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -72.418 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -50.058 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -883.484062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.484062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.084062 (E_RNA) where: Base-Base interactions energy: -502.012 where: short stacking energy: -225.999 Base-Backbone interact. energy: 0.074 local terms energy: -259.145952 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -823.394172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.394172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.594172 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -172.124 Base-Backbone interact. energy: -2.516 local terms energy: -274.490295 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -746.599228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599228 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -161.555 Base-Backbone interact. energy: 4.855 local terms energy: -230.984533 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -8.932 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -722.422263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.422263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822263 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -174.916 Base-Backbone interact. energy: 1.259 local terms energy: -241.253211 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -59.265 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1239.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.228101 (E_RNA) where: Base-Base interactions energy: -771.288 where: short stacking energy: -318.300 Base-Backbone interact. energy: -2.082 local terms energy: -355.858033 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -74.868 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1201.935262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.935262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.535262 (E_RNA) where: Base-Base interactions energy: -747.189 where: short stacking energy: -340.609 Base-Backbone interact. energy: -4.353 local terms energy: -345.993260 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -75.756 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -77.229 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1160.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.583018 (E_RNA) where: Base-Base interactions energy: -667.802 where: short stacking energy: -302.952 Base-Backbone interact. energy: -1.729 local terms energy: -367.051736 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -63.133 tors. eta vs tors. theta energy: -77.347 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1141.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.006446 (E_RNA) where: Base-Base interactions energy: -700.475 where: short stacking energy: -294.463 Base-Backbone interact. energy: -2.381 local terms energy: -316.150475 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1001.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.984008 (E_RNA) where: Base-Base interactions energy: -587.853 where: short stacking energy: -259.780 Base-Backbone interact. energy: -0.646 local terms energy: -285.484824 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1010.627405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.627405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.827405 (E_RNA) where: Base-Base interactions energy: -618.120 where: short stacking energy: -264.621 Base-Backbone interact. energy: 0.802 local terms energy: -283.509759 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -54.130 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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -901.922681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.922681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.722681 (E_RNA) where: Base-Base interactions energy: -504.980 where: short stacking energy: -209.626 Base-Backbone interact. energy: 1.433 local terms energy: -274.175056 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -839.871656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.871656 (E_RNA) where: Base-Base interactions energy: -469.075 where: short stacking energy: -220.482 Base-Backbone interact. energy: -1.216 local terms energy: -243.581106 where: bonds (distance) C4'-P energy: -56.004 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -38.075 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -732.109986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.109986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.709986 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.923 local terms energy: -252.629241 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -706.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838032 (E_RNA) where: Base-Base interactions energy: -343.385 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.211 local terms energy: -244.242021 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1249.298154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.298154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.098154 (E_RNA) where: Base-Base interactions energy: -774.411 where: short stacking energy: -314.195 Base-Backbone interact. energy: -2.021 local terms energy: -357.666128 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -68.753 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -80.663 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1205.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.366954 (E_RNA) where: Base-Base interactions energy: -739.475 where: short stacking energy: -319.973 Base-Backbone interact. energy: -0.902 local terms energy: -356.990165 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -71.841 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -82.522 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1106.345436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.345436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.545436 (E_RNA) where: Base-Base interactions energy: -670.287 where: short stacking energy: -276.103 Base-Backbone interact. energy: -0.066 local terms energy: -308.191941 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -65.158 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1159.979656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.979656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.379656 (E_RNA) where: Base-Base interactions energy: -690.833 where: short stacking energy: -289.472 Base-Backbone interact. energy: -1.931 local terms energy: -346.615723 where: bonds (distance) C4'-P energy: -78.991 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -78.096 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1041.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.809448 (E_RNA) where: Base-Base interactions energy: -578.193 where: short stacking energy: -268.680 Base-Backbone interact. energy: -0.746 local terms energy: -334.871171 where: bonds (distance) C4'-P energy: -73.283 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -73.085 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1003.508478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.508478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.308478 (E_RNA) where: Base-Base interactions energy: -600.758 where: short stacking energy: -284.233 Base-Backbone interact. energy: 3.968 local terms energy: -300.518363 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -74.287 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -948.774991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.374991 (E_RNA) where: Base-Base interactions energy: -512.754 where: short stacking energy: -220.169 Base-Backbone interact. energy: 1.913 local terms energy: -315.534394 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -48.993 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -854.018653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.018653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.218653 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -187.109 Base-Backbone interact. energy: 0.239 local terms energy: -277.150891 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -763.666466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.666466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.466466 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -193.771 Base-Backbone interact. energy: -1.125 local terms energy: -245.003879 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -688.701344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.701344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101344 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -166.407 Base-Backbone interact. energy: -1.895 local terms energy: -225.130544 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1252.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.728651 (E_RNA) where: Base-Base interactions energy: -762.321 where: short stacking energy: -341.623 Base-Backbone interact. energy: -1.440 local terms energy: -373.967632 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -95.919 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1228.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.073930 (E_RNA) where: Base-Base interactions energy: -735.858 where: short stacking energy: -321.632 Base-Backbone interact. energy: -2.012 local terms energy: -381.203501 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -80.296 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -97.691 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1150.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.716335 (E_RNA) where: Base-Base interactions energy: -689.738 where: short stacking energy: -313.725 Base-Backbone interact. energy: -1.085 local terms energy: -338.893567 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1113.530721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.530721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.330721 (E_RNA) where: Base-Base interactions energy: -667.879 where: short stacking energy: -280.338 Base-Backbone interact. energy: -3.281 local terms energy: -318.171132 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -72.174 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1043.394581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.394581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.594581 (E_RNA) where: Base-Base interactions energy: -598.388 where: short stacking energy: -265.208 Base-Backbone interact. energy: -1.749 local terms energy: -315.457169 where: bonds (distance) C4'-P energy: -63.960 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -71.716 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1012.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.756101 (E_RNA) where: Base-Base interactions energy: -604.367 where: short stacking energy: -282.236 Base-Backbone interact. energy: 0.105 local terms energy: -302.494558 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -66.456 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -920.470499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.470499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.270499 (E_RNA) where: Base-Base interactions energy: -522.233 where: short stacking energy: -235.496 Base-Backbone interact. energy: 1.397 local terms energy: -275.434654 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -823.886720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.886720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086720 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -197.716 Base-Backbone interact. energy: -1.842 local terms energy: -258.347710 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -746.844197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.844197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.644197 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -198.685 Base-Backbone interact. energy: 2.716 local terms energy: -228.504173 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -684.397658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.397658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597658 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.333 local terms energy: -226.810022 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1245.727316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.727316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.327316 (E_RNA) where: Base-Base interactions energy: -761.565 where: short stacking energy: -324.291 Base-Backbone interact. energy: -1.039 local terms energy: -369.723116 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -64.841 tors. eta vs tors. theta energy: -81.850 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1230.339600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.139600 (E_RNA) where: Base-Base interactions energy: -766.842 where: short stacking energy: -328.297 Base-Backbone interact. energy: 0.462 local terms energy: -357.759333 where: bonds (distance) C4'-P energy: -70.457 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -93.562 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1173.596901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.596901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.796901 (E_RNA) where: Base-Base interactions energy: -697.104 where: short stacking energy: -308.917 Base-Backbone interact. energy: -2.411 local terms energy: -355.281822 where: bonds (distance) C4'-P energy: -74.234 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -79.714 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1068.542005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.542005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.942005 (E_RNA) where: Base-Base interactions energy: -661.397 where: short stacking energy: -259.139 Base-Backbone interact. energy: -1.246 local terms energy: -285.299172 where: bonds (distance) C4'-P energy: -70.817 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1070.899913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.099913 (E_RNA) where: Base-Base interactions energy: -623.053 where: short stacking energy: -277.349 Base-Backbone interact. energy: -1.931 local terms energy: -318.115975 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -65.337 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1023.880052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.880052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.280052 (E_RNA) where: Base-Base interactions energy: -602.145 where: short stacking energy: -254.761 Base-Backbone interact. energy: -1.539 local terms energy: -317.596173 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -969.411042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.411042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.811042 (E_RNA) where: Base-Base interactions energy: -550.003 where: short stacking energy: -244.585 Base-Backbone interact. energy: -1.139 local terms energy: -288.669593 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -774.693694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.693694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.293694 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -181.541 Base-Backbone interact. energy: 1.169 local terms energy: -265.717520 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -800.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.878033 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -189.102 Base-Backbone interact. energy: -0.946 local terms energy: -252.437647 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -35.560 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -682.335906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735906 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -159.429 Base-Backbone interact. energy: 4.331 local terms energy: -222.451084 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1274.311978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.311978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.111978 (E_RNA) where: Base-Base interactions energy: -772.538 where: short stacking energy: -328.023 Base-Backbone interact. energy: -2.874 local terms energy: -383.699754 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -72.913 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -88.539 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1224.355544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.355544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.355544 (E_RNA) where: Base-Base interactions energy: -760.980 where: short stacking energy: -323.526 Base-Backbone interact. energy: -2.476 local terms energy: -352.900167 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -77.598 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -88.877 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1140.669551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.669551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.669551 (E_RNA) where: Base-Base interactions energy: -675.867 where: short stacking energy: -292.550 Base-Backbone interact. energy: 0.404 local terms energy: -339.206334 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -75.155 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1106.882616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.882616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.482616 (E_RNA) where: Base-Base interactions energy: -646.877 where: short stacking energy: -288.650 Base-Backbone interact. energy: -1.832 local terms energy: -335.773187 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -50.393 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1069.871237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.871237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.071237 (E_RNA) where: Base-Base interactions energy: -632.470 where: short stacking energy: -247.243 Base-Backbone interact. energy: 0.887 local terms energy: -310.488276 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1031.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.866508 (E_RNA) where: Base-Base interactions energy: -619.501 where: short stacking energy: -267.191 Base-Backbone interact. energy: -4.731 local terms energy: -299.634898 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -922.341220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.341220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.741220 (E_RNA) where: Base-Base interactions energy: -522.722 where: short stacking energy: -211.298 Base-Backbone interact. energy: 0.737 local terms energy: -270.756246 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -47.316 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -783.741801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.741801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.541801 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -186.663 Base-Backbone interact. energy: 0.280 local terms energy: -263.257937 where: bonds (distance) C4'-P energy: -64.779 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -37.634 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -834.899055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.899055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.099055 (E_RNA) where: Base-Base interactions energy: -455.982 where: short stacking energy: -212.145 Base-Backbone interact. energy: -0.329 local terms energy: -250.788222 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -63.704 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -685.632486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.632486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032486 (E_RNA) where: Base-Base interactions energy: -342.036 where: short stacking energy: -144.913 Base-Backbone interact. energy: -1.977 local terms energy: -230.019260 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1253.542160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.542160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.142160 (E_RNA) where: Base-Base interactions energy: -783.124 where: short stacking energy: -331.656 Base-Backbone interact. energy: -0.238 local terms energy: -356.779549 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -82.416 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -95.604 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1244.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.952602 (E_RNA) where: Base-Base interactions energy: -771.527 where: short stacking energy: -320.772 Base-Backbone interact. energy: -3.092 local terms energy: -360.334113 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -91.965 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1147.766890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.766890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.366890 (E_RNA) where: Base-Base interactions energy: -683.490 where: short stacking energy: -314.630 Base-Backbone interact. energy: 3.171 local terms energy: -345.047689 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1119.222359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.222359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.422359 (E_RNA) where: Base-Base interactions energy: -687.025 where: short stacking energy: -284.213 Base-Backbone interact. energy: -2.524 local terms energy: -310.872946 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -74.371 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -69.693 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1067.926577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.926577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.326577 (E_RNA) where: Base-Base interactions energy: -622.805 where: short stacking energy: -258.002 Base-Backbone interact. energy: -3.620 local terms energy: -320.901731 where: bonds (distance) C4'-P energy: -73.063 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -59.973 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1024.718090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.718090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.118090 (E_RNA) where: Base-Base interactions energy: -598.880 where: short stacking energy: -272.111 Base-Backbone interact. energy: -1.122 local terms energy: -313.116837 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -66.033 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -884.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.741385 (E_RNA) where: Base-Base interactions energy: -478.546 where: short stacking energy: -224.722 Base-Backbone interact. energy: 0.330 local terms energy: -282.525517 where: bonds (distance) C4'-P energy: -68.004 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -835.102080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.102080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.502080 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -197.082 Base-Backbone interact. energy: -1.001 local terms energy: -257.850434 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -736.505219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.505219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.105219 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -181.057 Base-Backbone interact. energy: -1.862 local terms energy: -259.816123 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -69.159 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -696.778800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778800 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -161.401 Base-Backbone interact. energy: 0.556 local terms energy: -229.826747 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1264.016395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.016395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.816395 (E_RNA) where: Base-Base interactions energy: -779.055 where: short stacking energy: -318.383 Base-Backbone interact. energy: -1.190 local terms energy: -368.571487 where: bonds (distance) C4'-P energy: -71.286 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -84.101 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -88.263 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1229.870710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.870710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.670710 (E_RNA) where: Base-Base interactions energy: -764.403 where: short stacking energy: -333.537 Base-Backbone interact. energy: -0.644 local terms energy: -358.623562 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -96.418 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1164.302440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.302440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.902440 (E_RNA) where: Base-Base interactions energy: -701.023 where: short stacking energy: -300.052 Base-Backbone interact. energy: 0.714 local terms energy: -350.594121 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -80.154 flat angles P-C4'-P energy: -59.320 tors. eta vs tors. theta energy: -76.034 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1126.171043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.171043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.171043 (E_RNA) where: Base-Base interactions energy: -654.999 where: short stacking energy: -289.558 Base-Backbone interact. energy: -1.549 local terms energy: -343.623344 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -80.321 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1107.930070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.930070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.130070 (E_RNA) where: Base-Base interactions energy: -683.839 where: short stacking energy: -254.113 Base-Backbone interact. energy: -0.004 local terms energy: -296.287235 where: bonds (distance) C4'-P energy: -69.572 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1025.831146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.831146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.631146 (E_RNA) where: Base-Base interactions energy: -619.406 where: short stacking energy: -259.166 Base-Backbone interact. energy: 0.277 local terms energy: -291.502208 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -69.158 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -847.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.248888 (E_RNA) where: Base-Base interactions energy: -461.721 where: short stacking energy: -220.137 Base-Backbone interact. energy: -1.996 local terms energy: -255.531595 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -38.781 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -851.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.152268 (E_RNA) where: Base-Base interactions energy: -460.515 where: short stacking energy: -206.760 Base-Backbone interact. energy: -0.550 local terms energy: -263.087165 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -765.549329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.549329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.349329 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -201.138 Base-Backbone interact. energy: -0.620 local terms energy: -245.184421 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -679.580023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.580023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580023 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.781 local terms energy: -224.420414 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1274.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.511103 (E_RNA) where: Base-Base interactions energy: -771.376 where: short stacking energy: -319.997 Base-Backbone interact. energy: -2.182 local terms energy: -387.953100 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -81.315 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -94.854 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1203.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.940978 (E_RNA) where: Base-Base interactions energy: -726.016 where: short stacking energy: -316.846 Base-Backbone interact. energy: -2.435 local terms energy: -367.489470 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -94.987 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1167.625991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.225991 (E_RNA) where: Base-Base interactions energy: -713.796 where: short stacking energy: -287.885 Base-Backbone interact. energy: -2.709 local terms energy: -328.721558 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -75.014 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1130.600834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.600834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.400834 (E_RNA) where: Base-Base interactions energy: -692.697 where: short stacking energy: -289.653 Base-Backbone interact. energy: -0.317 local terms energy: -313.386618 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -69.946 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1080.141803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.141803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.141803 (E_RNA) where: Base-Base interactions energy: -655.978 where: short stacking energy: -266.622 Base-Backbone interact. energy: -3.573 local terms energy: -294.590787 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -985.743528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.743528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.343528 (E_RNA) where: Base-Base interactions energy: -577.724 where: short stacking energy: -253.616 Base-Backbone interact. energy: 2.841 local terms energy: -297.461025 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -862.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.452939 (E_RNA) where: Base-Base interactions energy: -460.523 where: short stacking energy: -199.969 Base-Backbone interact. energy: -1.002 local terms energy: -274.928474 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -35.167 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -809.860546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.860546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.860546 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -182.839 Base-Backbone interact. energy: 0.889 local terms energy: -259.410142 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -754.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.326063 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -180.653 Base-Backbone interact. energy: -0.829 local terms energy: -253.755491 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -667.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518064 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.475 local terms energy: -230.198186 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1282.553630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.553630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.353630 (E_RNA) where: Base-Base interactions energy: -795.961 where: short stacking energy: -329.899 Base-Backbone interact. energy: -1.780 local terms energy: -369.612946 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -90.667 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1230.768150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.768150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.968150 (E_RNA) where: Base-Base interactions energy: -747.211 where: short stacking energy: -323.885 Base-Backbone interact. energy: -2.348 local terms energy: -371.408477 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -70.116 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -95.730 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1185.228835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.228835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.828835 (E_RNA) where: Base-Base interactions energy: -717.824 where: short stacking energy: -270.852 Base-Backbone interact. energy: -1.314 local terms energy: -343.691446 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1164.917332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.917332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.917332 (E_RNA) where: Base-Base interactions energy: -714.765 where: short stacking energy: -295.074 Base-Backbone interact. energy: -2.345 local terms energy: -321.807343 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -61.444 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: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1105.327032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.327032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.327032 (E_RNA) where: Base-Base interactions energy: -643.200 where: short stacking energy: -251.412 Base-Backbone interact. energy: -2.974 local terms energy: -333.153627 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -56.150 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1024.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.544505 (E_RNA) where: Base-Base interactions energy: -612.647 where: short stacking energy: -273.675 Base-Backbone interact. energy: 0.674 local terms energy: -299.571219 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -79.563 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -849.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.676700 (E_RNA) where: Base-Base interactions energy: -459.132 where: short stacking energy: -210.134 Base-Backbone interact. energy: 1.358 local terms energy: -265.903072 where: bonds (distance) C4'-P energy: -72.393 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -29.436 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -834.548538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.548538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.948538 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -206.435 Base-Backbone interact. energy: -1.110 local terms energy: -257.201849 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -764.853225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.853225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.053225 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -197.927 Base-Backbone interact. energy: 0.716 local terms energy: -252.535821 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -631.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908153 (E_RNA) where: Base-Base interactions energy: -328.045 where: short stacking energy: -154.239 Base-Backbone interact. energy: 2.314 local terms energy: -216.176900 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1289.164928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.164928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.764928 (E_RNA) where: Base-Base interactions energy: -801.180 where: short stacking energy: -332.919 Base-Backbone interact. energy: 0.867 local terms energy: -375.451026 where: bonds (distance) C4'-P energy: -78.188 bonds (distance) P-C4' energy: -76.140 flat angles C4'-P-C4' energy: -75.638 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -92.552 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1223.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.682264 (E_RNA) where: Base-Base interactions energy: -743.030 where: short stacking energy: -307.461 Base-Backbone interact. energy: -1.201 local terms energy: -373.451893 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -77.206 flat angles C4'-P-C4' energy: -75.743 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -92.609 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1185.989295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.989295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.789295 (E_RNA) where: Base-Base interactions energy: -720.696 where: short stacking energy: -324.900 Base-Backbone interact. energy: -1.167 local terms energy: -339.925996 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1196.940604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.940604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.140604 (E_RNA) where: Base-Base interactions energy: -728.621 where: short stacking energy: -283.778 Base-Backbone interact. energy: -1.837 local terms energy: -338.682290 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -52.713 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1085.190970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.190970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.590970 (E_RNA) where: Base-Base interactions energy: -652.602 where: short stacking energy: -248.241 Base-Backbone interact. energy: 1.405 local terms energy: -304.393387 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1032.404659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.404659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.004659 (E_RNA) where: Base-Base interactions energy: -605.315 where: short stacking energy: -255.536 Base-Backbone interact. energy: -0.107 local terms energy: -313.583228 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -845.320705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.320705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.320705 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -191.497 Base-Backbone interact. energy: 2.261 local terms energy: -268.584094 where: bonds (distance) C4'-P energy: -74.092 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -767.002823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.202823 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -176.727 Base-Backbone interact. energy: -1.745 local terms energy: -263.030307 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -71.758 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -809.768193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.768193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.768193 (E_RNA) where: Base-Base interactions energy: -452.507 where: short stacking energy: -201.845 Base-Backbone interact. energy: 1.311 local terms energy: -232.572091 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -33.461 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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -657.746638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.746638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946638 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -135.351 Base-Backbone interact. energy: 2.167 local terms energy: -239.423939 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1247.881435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.881435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.681435 (E_RNA) where: Base-Base interactions energy: -764.029 where: short stacking energy: -339.867 Base-Backbone interact. energy: 0.239 local terms energy: -377.891534 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -77.548 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -97.990 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1247.832666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.832666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.632666 (E_RNA) where: Base-Base interactions energy: -768.372 where: short stacking energy: -348.857 Base-Backbone interact. energy: -3.288 local terms energy: -360.973070 where: bonds (distance) C4'-P energy: -74.786 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -89.863 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1249.356415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.356415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.556415 (E_RNA) where: Base-Base interactions energy: -758.968 where: short stacking energy: -318.913 Base-Backbone interact. energy: -1.546 local terms energy: -361.042248 where: bonds (distance) C4'-P energy: -70.721 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -79.968 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -84.090 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1185.598610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.598610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.998610 (E_RNA) where: Base-Base interactions energy: -731.130 where: short stacking energy: -283.651 Base-Backbone interact. energy: -1.860 local terms energy: -332.007940 where: bonds (distance) C4'-P energy: -74.912 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -73.763 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1111.952045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.952045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.352045 (E_RNA) where: Base-Base interactions energy: -659.269 where: short stacking energy: -278.800 Base-Backbone interact. energy: -0.147 local terms energy: -322.935304 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1007.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.268380 (E_RNA) where: Base-Base interactions energy: -577.725 where: short stacking energy: -272.340 Base-Backbone interact. energy: -1.295 local terms energy: -313.248355 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -62.197 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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -816.291942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.291942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.691942 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -202.915 Base-Backbone interact. energy: -1.684 local terms energy: -272.380204 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -800.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.749462 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.783 local terms energy: -260.304899 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -827.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.408792 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -193.804 Base-Backbone interact. energy: -0.535 local terms energy: -254.096963 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -658.995337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.995337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395337 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -156.341 Base-Backbone interact. energy: -2.155 local terms energy: -201.356642 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1252.075620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.075620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.875620 (E_RNA) where: Base-Base interactions energy: -776.469 where: short stacking energy: -337.341 Base-Backbone interact. energy: 4.166 local terms energy: -373.572376 where: bonds (distance) C4'-P energy: -83.190 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -95.728 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1271.777386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.777386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.777386 (E_RNA) where: Base-Base interactions energy: -786.798 where: short stacking energy: -321.324 Base-Backbone interact. energy: -2.052 local terms energy: -356.927315 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1186.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.612377 (E_RNA) where: Base-Base interactions energy: -722.342 where: short stacking energy: -308.727 Base-Backbone interact. energy: 1.125 local terms energy: -350.395026 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -82.984 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1201.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.309865 (E_RNA) where: Base-Base interactions energy: -741.199 where: short stacking energy: -287.445 Base-Backbone interact. energy: -2.587 local terms energy: -333.524473 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -73.931 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1124.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.031984 (E_RNA) where: Base-Base interactions energy: -679.820 where: short stacking energy: -280.137 Base-Backbone interact. energy: -0.283 local terms energy: -317.929633 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1019.684059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.684059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.284059 (E_RNA) where: Base-Base interactions energy: -614.334 where: short stacking energy: -264.386 Base-Backbone interact. energy: 0.463 local terms energy: -292.412489 where: bonds (distance) C4'-P energy: -76.371 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -812.961407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.961407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.361407 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -187.501 Base-Backbone interact. energy: -2.622 local terms energy: -291.320499 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -71.227 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -854.234200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.234200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.434200 (E_RNA) where: Base-Base interactions energy: -457.899 where: short stacking energy: -197.245 Base-Backbone interact. energy: 3.586 local terms energy: -272.121142 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -807.672470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.672470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.872470 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -179.033 Base-Backbone interact. energy: 2.786 local terms energy: -251.557315 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -673.668356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.668356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668356 (E_RNA) where: Base-Base interactions energy: -354.695 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.834 local terms energy: -210.139845 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -14.834 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1304.000370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.400370 (E_RNA) where: Base-Base interactions energy: -799.514 where: short stacking energy: -353.142 Base-Backbone interact. energy: -1.871 local terms energy: -373.015716 where: bonds (distance) C4'-P energy: -71.882 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -97.563 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1234.228408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.028408 (E_RNA) where: Base-Base interactions energy: -746.785 where: short stacking energy: -320.207 Base-Backbone interact. energy: -1.635 local terms energy: -379.607980 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -81.836 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -96.887 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1171.062964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.062964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.862964 (E_RNA) where: Base-Base interactions energy: -713.943 where: short stacking energy: -316.680 Base-Backbone interact. energy: 0.062 local terms energy: -341.982355 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -79.496 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1213.216933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.216933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.016933 (E_RNA) where: Base-Base interactions energy: -757.232 where: short stacking energy: -289.979 Base-Backbone interact. energy: 1.969 local terms energy: -333.754109 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -74.103 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1122.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.717216 (E_RNA) where: Base-Base interactions energy: -660.584 where: short stacking energy: -296.405 Base-Backbone interact. energy: 0.187 local terms energy: -336.320487 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -80.369 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1018.959071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.359071 (E_RNA) where: Base-Base interactions energy: -605.222 where: short stacking energy: -265.697 Base-Backbone interact. energy: -0.688 local terms energy: -301.449070 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -64.984 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -59.783 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -872.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.051324 (E_RNA) where: Base-Base interactions energy: -481.856 where: short stacking energy: -204.014 Base-Backbone interact. energy: -1.508 local terms energy: -261.687495 where: bonds (distance) C4'-P energy: -65.946 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -786.410064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.410064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.010064 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -192.644 Base-Backbone interact. energy: 3.704 local terms energy: -281.196040 where: bonds (distance) C4'-P energy: -69.953 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -800.162704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.162704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.762704 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -185.951 Base-Backbone interact. energy: -4.994 local terms energy: -251.778213 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -62.290 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -681.889587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.889587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689587 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -165.897 Base-Backbone interact. energy: 0.551 local terms energy: -221.615275 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1323.590252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.590252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.590252 (E_RNA) where: Base-Base interactions energy: -821.997 where: short stacking energy: -361.121 Base-Backbone interact. energy: -1.045 local terms energy: -374.548507 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -76.610 flat angles P-C4'-P energy: -58.289 tors. eta vs tors. theta energy: -94.886 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1219.824536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.824536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.824536 (E_RNA) where: Base-Base interactions energy: -746.033 where: short stacking energy: -324.726 Base-Backbone interact. energy: -1.013 local terms energy: -364.778445 where: bonds (distance) C4'-P energy: -78.227 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -90.737 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1153.557693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.557693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.957693 (E_RNA) where: Base-Base interactions energy: -696.775 where: short stacking energy: -334.404 Base-Backbone interact. energy: -1.654 local terms energy: -343.528947 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -91.747 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1164.723676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.723676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.123676 (E_RNA) where: Base-Base interactions energy: -691.100 where: short stacking energy: -304.931 Base-Backbone interact. energy: 0.862 local terms energy: -344.885991 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -89.313 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1212.548388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.548388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.348388 (E_RNA) where: Base-Base interactions energy: -761.146 where: short stacking energy: -321.850 Base-Backbone interact. energy: -2.480 local terms energy: -324.722785 where: bonds (distance) C4'-P energy: -62.526 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -93.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1028.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.087614 (E_RNA) where: Base-Base interactions energy: -597.719 where: short stacking energy: -256.935 Base-Backbone interact. energy: -1.243 local terms energy: -316.125716 where: bonds (distance) C4'-P energy: -72.018 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -878.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.482070 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -235.067 Base-Backbone interact. energy: -0.253 local terms energy: -256.544797 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -867.274397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.274397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.274397 (E_RNA) where: Base-Base interactions energy: -459.141 where: short stacking energy: -211.257 Base-Backbone interact. energy: -1.033 local terms energy: -281.100112 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -52.602 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -750.867548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.867548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.267548 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.805 local terms energy: -253.845927 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -675.752946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.752946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752946 (E_RNA) where: Base-Base interactions energy: -338.003 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.727 local terms energy: -229.023034 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1339.193586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.193586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.393586 (E_RNA) where: Base-Base interactions energy: -821.175 where: short stacking energy: -351.738 Base-Backbone interact. energy: -1.845 local terms energy: -388.373755 where: bonds (distance) C4'-P energy: -75.535 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -94.627 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1214.014009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.014009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.014009 (E_RNA) where: Base-Base interactions energy: -744.952 where: short stacking energy: -317.502 Base-Backbone interact. energy: -1.323 local terms energy: -359.738124 where: bonds (distance) C4'-P energy: -76.903 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -88.757 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1155.943013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.943013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.743013 (E_RNA) where: Base-Base interactions energy: -679.945 where: short stacking energy: -343.170 Base-Backbone interact. energy: -2.238 local terms energy: -358.559713 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -95.315 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1110.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.400792 (E_RNA) where: Base-Base interactions energy: -653.763 where: short stacking energy: -270.991 Base-Backbone interact. energy: 1.175 local terms energy: -331.812592 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -66.542 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1226.463048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.463048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.263048 (E_RNA) where: Base-Base interactions energy: -754.682 where: short stacking energy: -313.002 Base-Backbone interact. energy: -3.361 local terms energy: -344.219520 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -76.329 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -95.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -980.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.628677 (E_RNA) where: Base-Base interactions energy: -575.909 where: short stacking energy: -243.066 Base-Backbone interact. energy: 1.977 local terms energy: -298.696665 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -59.810 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -863.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.729391 (E_RNA) where: Base-Base interactions energy: -456.460 where: short stacking energy: -213.661 Base-Backbone interact. energy: -0.641 local terms energy: -282.628698 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -819.704265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.704265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.104265 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -201.351 Base-Backbone interact. energy: 3.452 local terms energy: -266.187076 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -36.263 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -741.512752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.512752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.712752 (E_RNA) where: Base-Base interactions energy: -366.476 where: short stacking energy: -173.416 Base-Backbone interact. energy: 1.532 local terms energy: -266.768397 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -675.913253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.913253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513253 (E_RNA) where: Base-Base interactions energy: -336.875 where: short stacking energy: -146.239 Base-Backbone interact. energy: 2.213 local terms energy: -236.851126 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1355.642259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.642259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.042259 (E_RNA) where: Base-Base interactions energy: -841.831 where: short stacking energy: -361.012 Base-Backbone interact. energy: 0.287 local terms energy: -384.498902 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -83.774 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -100.086 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1217.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.041177 (E_RNA) where: Base-Base interactions energy: -750.039 where: short stacking energy: -334.493 Base-Backbone interact. energy: -1.342 local terms energy: -357.660280 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -95.692 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1180.782631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.782631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.582631 (E_RNA) where: Base-Base interactions energy: -722.250 where: short stacking energy: -332.036 Base-Backbone interact. energy: -1.176 local terms energy: -342.157025 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -95.494 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1205.382588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.382588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.982588 (E_RNA) where: Base-Base interactions energy: -743.676 where: short stacking energy: -295.489 Base-Backbone interact. energy: -1.169 local terms energy: -338.137116 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -80.073 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1170.252327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.252327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.452327 (E_RNA) where: Base-Base interactions energy: -693.856 where: short stacking energy: -295.470 Base-Backbone interact. energy: -2.602 local terms energy: -345.994667 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -996.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.759767 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -252.452 Base-Backbone interact. energy: 0.225 local terms energy: -289.374969 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -48.128 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -823.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.871127 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -220.180 Base-Backbone interact. energy: 1.718 local terms energy: -255.177982 where: bonds (distance) C4'-P energy: -74.344 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -766.344710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.344710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.944710 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -186.067 Base-Backbone interact. energy: 1.269 local terms energy: -273.129659 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -67.042 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -786.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.898892 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -173.718 Base-Backbone interact. energy: -1.112 local terms energy: -253.855567 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -73.554 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -673.060946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.060946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460946 (E_RNA) where: Base-Base interactions energy: -357.440 where: short stacking energy: -162.649 Base-Backbone interact. energy: 1.619 local terms energy: -214.639859 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1327.601334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.601334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.401334 (E_RNA) where: Base-Base interactions energy: -826.741 where: short stacking energy: -336.620 Base-Backbone interact. energy: -1.493 local terms energy: -375.167341 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -73.532 flat angles C4'-P-C4' energy: -85.194 flat angles P-C4'-P energy: -55.846 tors. eta vs tors. theta energy: -96.368 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1248.867052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.867052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.067052 (E_RNA) where: Base-Base interactions energy: -779.086 where: short stacking energy: -344.657 Base-Backbone interact. energy: -0.798 local terms energy: -359.182798 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -77.703 flat angles P-C4'-P energy: -54.072 tors. eta vs tors. theta energy: -98.147 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: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1240.797346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.797346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.597346 (E_RNA) where: Base-Base interactions energy: -750.915 where: short stacking energy: -301.540 Base-Backbone interact. energy: -0.907 local terms energy: -364.774861 where: bonds (distance) C4'-P energy: -71.126 bonds (distance) P-C4' energy: -70.028 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -85.524 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1128.488479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.488479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.288479 (E_RNA) where: Base-Base interactions energy: -685.985 where: short stacking energy: -309.484 Base-Backbone interact. energy: 0.207 local terms energy: -327.510111 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -72.135 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -83.608 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1140.237665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.237665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.237665 (E_RNA) where: Base-Base interactions energy: -690.904 where: short stacking energy: -297.323 Base-Backbone interact. energy: -2.365 local terms energy: -320.969047 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1022.852658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.852658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.252658 (E_RNA) where: Base-Base interactions energy: -622.092 where: short stacking energy: -261.265 Base-Backbone interact. energy: 0.443 local terms energy: -289.603052 where: bonds (distance) C4'-P energy: -70.785 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -50.119 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -848.310254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.310254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.310254 (E_RNA) where: Base-Base interactions energy: -451.864 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.056 local terms energy: -270.390231 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -66.108 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -767.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.129353 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -203.364 Base-Backbone interact. energy: 0.780 local terms energy: -251.866474 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -43.786 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -799.317313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.317313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.317313 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -195.552 Base-Backbone interact. energy: 1.139 local terms energy: -264.321681 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -39.952 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -688.159256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.159256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359256 (E_RNA) where: Base-Base interactions energy: -353.649 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.961 local terms energy: -223.749239 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1335.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.889828 (E_RNA) where: Base-Base interactions energy: -824.768 where: short stacking energy: -340.108 Base-Backbone interact. energy: -3.266 local terms energy: -379.856633 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -78.334 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -90.733 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1269.613988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.613988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.013988 (E_RNA) where: Base-Base interactions energy: -799.726 where: short stacking energy: -338.686 Base-Backbone interact. energy: -2.607 local terms energy: -346.680555 where: bonds (distance) C4'-P energy: -65.155 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -88.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1207.686112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.686112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.486112 (E_RNA) where: Base-Base interactions energy: -738.129 where: short stacking energy: -326.593 Base-Backbone interact. energy: -1.678 local terms energy: -361.679405 where: bonds (distance) C4'-P energy: -66.690 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -101.758 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1138.474837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.474837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.274837 (E_RNA) where: Base-Base interactions energy: -694.151 where: short stacking energy: -317.171 Base-Backbone interact. energy: 3.788 local terms energy: -332.911364 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -80.115 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -84.912 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1140.594151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.594151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.594151 (E_RNA) where: Base-Base interactions energy: -687.452 where: short stacking energy: -295.080 Base-Backbone interact. energy: -1.292 local terms energy: -325.850187 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -76.393 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1015.327636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.327636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.927636 (E_RNA) where: Base-Base interactions energy: -620.301 where: short stacking energy: -254.883 Base-Backbone interact. energy: -1.982 local terms energy: -279.644108 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -897.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.549656 (E_RNA) where: Base-Base interactions energy: -501.499 where: short stacking energy: -212.788 Base-Backbone interact. energy: -0.508 local terms energy: -271.542715 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -847.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.942053 (E_RNA) where: Base-Base interactions energy: -457.073 where: short stacking energy: -204.144 Base-Backbone interact. energy: -3.112 local terms energy: -264.756170 where: bonds (distance) C4'-P energy: -67.183 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -755.366677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.366677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.966677 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -188.109 Base-Backbone interact. energy: 5.911 local terms energy: -256.349532 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -681.477795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.477795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477795 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -163.257 Base-Backbone interact. energy: -1.853 local terms energy: -230.247670 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1326.887023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.887023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.887023 (E_RNA) where: Base-Base interactions energy: -826.447 where: short stacking energy: -350.659 Base-Backbone interact. energy: -1.950 local terms energy: -372.490816 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -77.477 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -96.162 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1275.710162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.710162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.710162 (E_RNA) where: Base-Base interactions energy: -776.570 where: short stacking energy: -321.439 Base-Backbone interact. energy: -0.290 local terms energy: -372.849482 where: bonds (distance) C4'-P energy: -78.788 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -63.058 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1210.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.593314 (E_RNA) where: Base-Base interactions energy: -732.768 where: short stacking energy: -319.097 Base-Backbone interact. energy: -1.178 local terms energy: -370.648036 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -77.473 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -95.099 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1094.931495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.931495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.331495 (E_RNA) where: Base-Base interactions energy: -641.834 where: short stacking energy: -292.300 Base-Backbone interact. energy: -0.271 local terms energy: -341.226489 where: bonds (distance) C4'-P energy: -73.390 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -50.993 tors. eta vs tors. theta energy: -73.445 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1137.609978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.609978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.209978 (E_RNA) where: Base-Base interactions energy: -672.324 where: short stacking energy: -292.363 Base-Backbone interact. energy: 5.629 local terms energy: -348.515578 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -78.019 flat angles C4'-P-C4' energy: -73.099 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1039.968669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.968669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.768669 (E_RNA) where: Base-Base interactions energy: -612.528 where: short stacking energy: -258.046 Base-Backbone interact. energy: -1.773 local terms energy: -310.468039 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -65.099 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -871.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.931905 (E_RNA) where: Base-Base interactions energy: -466.581 where: short stacking energy: -212.312 Base-Backbone interact. energy: -1.457 local terms energy: -275.893870 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -40.750 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -832.605781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.605781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.405781 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -188.670 Base-Backbone interact. energy: 1.826 local terms energy: -266.963344 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -69.328 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -749.139818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.139818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.539818 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.245 local terms energy: -263.897124 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -734.829843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.829843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029843 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.605 local terms energy: -220.659139 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1329.852109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.252109 (E_RNA) where: Base-Base interactions energy: -819.151 where: short stacking energy: -339.677 Base-Backbone interact. energy: -0.658 local terms energy: -380.443370 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -56.949 tors. eta vs tors. theta energy: -91.759 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1232.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.371143 (E_RNA) where: Base-Base interactions energy: -749.438 where: short stacking energy: -332.315 Base-Backbone interact. energy: -3.792 local terms energy: -371.140948 where: bonds (distance) C4'-P energy: -73.514 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1214.177011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.177011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.577011 (E_RNA) where: Base-Base interactions energy: -751.845 where: short stacking energy: -326.090 Base-Backbone interact. energy: -3.012 local terms energy: -338.719366 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1212.026586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.026586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.426586 (E_RNA) where: Base-Base interactions energy: -750.439 where: short stacking energy: -307.570 Base-Backbone interact. energy: -1.338 local terms energy: -330.650239 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -78.392 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -74.008 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1105.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.146452 (E_RNA) where: Base-Base interactions energy: -666.832 where: short stacking energy: -285.441 Base-Backbone interact. energy: 0.249 local terms energy: -325.563386 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -76.049 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1016.962894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.962894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.562894 (E_RNA) where: Base-Base interactions energy: -591.704 where: short stacking energy: -264.555 Base-Backbone interact. energy: 0.491 local terms energy: -312.349838 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -64.723 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -853.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.438228 (E_RNA) where: Base-Base interactions energy: -467.377 where: short stacking energy: -220.151 Base-Backbone interact. energy: 1.177 local terms energy: -270.238551 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -866.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.668786 (E_RNA) where: Base-Base interactions energy: -468.735 where: short stacking energy: -204.322 Base-Backbone interact. energy: 2.651 local terms energy: -276.585607 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -746.137878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.137878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.937878 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -178.383 Base-Backbone interact. energy: -0.751 local terms energy: -256.872996 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -718.037409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.037409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637409 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -180.287 Base-Backbone interact. energy: 0.908 local terms energy: -208.051508 where: bonds (distance) C4'-P energy: -62.430 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1326.476426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.476426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.076426 (E_RNA) where: Base-Base interactions energy: -822.392 where: short stacking energy: -351.934 Base-Backbone interact. energy: -1.357 local terms energy: -380.327569 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -98.232 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1199.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.368348 (E_RNA) where: Base-Base interactions energy: -723.672 where: short stacking energy: -314.215 Base-Backbone interact. energy: -2.375 local terms energy: -365.321261 where: bonds (distance) C4'-P energy: -76.369 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -86.520 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1254.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.679392 (E_RNA) where: Base-Base interactions energy: -775.893 where: short stacking energy: -305.334 Base-Backbone interact. energy: -1.276 local terms energy: -354.511245 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -80.301 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1174.187976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.187976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.387976 (E_RNA) where: Base-Base interactions energy: -707.615 where: short stacking energy: -311.890 Base-Backbone interact. energy: -1.191 local terms energy: -337.582614 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1058.937554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.937554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.737554 (E_RNA) where: Base-Base interactions energy: -625.007 where: short stacking energy: -274.711 Base-Backbone interact. energy: -0.407 local terms energy: -318.323544 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -69.309 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -62.799 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: 48 Temperature: 1.150000 Total energy: -1027.483055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.483055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.283055 (E_RNA) where: Base-Base interactions energy: -592.670 where: short stacking energy: -272.361 Base-Backbone interact. energy: 0.860 local terms energy: -320.473894 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -46.903 tors. eta vs tors. theta energy: -69.001 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -810.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.440049 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -207.418 Base-Backbone interact. energy: 0.011 local terms energy: -244.216197 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -25.302 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -843.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.673275 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -212.865 Base-Backbone interact. energy: -0.593 local terms energy: -264.842209 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -72.341 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -769.043896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.043896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.243896 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -183.105 Base-Backbone interact. energy: 0.835 local terms energy: -255.646991 where: bonds (distance) C4'-P energy: -65.455 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -723.500527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700527 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -161.908 Base-Backbone interact. energy: 2.725 local terms energy: -229.816113 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1313.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.054752 (E_RNA) where: Base-Base interactions energy: -812.415 where: short stacking energy: -352.329 Base-Backbone interact. energy: -0.888 local terms energy: -370.751511 where: bonds (distance) C4'-P energy: -74.704 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -99.259 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1242.644878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.644878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.844878 (E_RNA) where: Base-Base interactions energy: -776.789 where: short stacking energy: -309.381 Base-Backbone interact. energy: -0.349 local terms energy: -346.707619 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -79.991 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -83.050 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1194.081378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.081378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.881378 (E_RNA) where: Base-Base interactions energy: -721.321 where: short stacking energy: -298.317 Base-Backbone interact. energy: -0.330 local terms energy: -366.231194 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -76.834 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -85.948 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1159.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.333745 (E_RNA) where: Base-Base interactions energy: -688.479 where: short stacking energy: -294.608 Base-Backbone interact. energy: -0.852 local terms energy: -348.002945 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -50.952 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1031.802443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.802443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.602443 (E_RNA) where: Base-Base interactions energy: -606.238 where: short stacking energy: -267.351 Base-Backbone interact. energy: -0.055 local terms energy: -310.309330 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -50.921 tors. eta vs tors. theta energy: -61.308 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: 49 Temperature: 1.150000 Total energy: -986.363893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.363893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.963893 (E_RNA) where: Base-Base interactions energy: -574.593 where: short stacking energy: -271.854 Base-Backbone interact. energy: -3.057 local terms energy: -295.313943 where: bonds (distance) C4'-P energy: -72.026 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -866.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.551244 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -220.596 Base-Backbone interact. energy: -0.318 local terms energy: -285.680339 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -48.649 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -882.807812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.807812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.807812 (E_RNA) where: Base-Base interactions energy: -482.570 where: short stacking energy: -209.803 Base-Backbone interact. energy: 1.914 local terms energy: -276.152220 where: bonds (distance) C4'-P energy: -63.103 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -39.883 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -772.580849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.580849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.180849 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -189.654 Base-Backbone interact. energy: -1.910 local terms energy: -259.506187 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -733.627671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.627671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827671 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -157.976 Base-Backbone interact. energy: 1.980 local terms energy: -244.296427 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1293.440115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.440115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.640115 (E_RNA) where: Base-Base interactions energy: -791.862 where: short stacking energy: -348.377 Base-Backbone interact. energy: -2.665 local terms energy: -371.112347 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -55.937 tors. eta vs tors. theta energy: -90.770 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1285.617157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.617157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.217157 (E_RNA) where: Base-Base interactions energy: -800.622 where: short stacking energy: -341.103 Base-Backbone interact. energy: -0.262 local terms energy: -362.332771 where: bonds (distance) C4'-P energy: -76.917 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -77.799 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1157.163581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.163581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.763581 (E_RNA) where: Base-Base interactions energy: -717.631 where: short stacking energy: -307.187 Base-Backbone interact. energy: -0.495 local terms energy: -334.637973 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1176.780040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.780040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.180040 (E_RNA) where: Base-Base interactions energy: -711.026 where: short stacking energy: -301.533 Base-Backbone interact. energy: -1.441 local terms energy: -343.713602 where: bonds (distance) C4'-P energy: -74.990 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -74.541 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: 50 Temperature: 1.100000 Total energy: -1045.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.710991 (E_RNA) where: Base-Base interactions energy: -622.816 where: short stacking energy: -262.272 Base-Backbone interact. energy: -1.060 local terms energy: -309.835002 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -72.555 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -986.099319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.499319 (E_RNA) where: Base-Base interactions energy: -565.075 where: short stacking energy: -260.713 Base-Backbone interact. energy: 1.478 local terms energy: -310.902204 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -71.598 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -61.868 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -865.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.825869 (E_RNA) where: Base-Base interactions energy: -467.133 where: short stacking energy: -211.572 Base-Backbone interact. energy: -1.572 local terms energy: -272.120718 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -46.453 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -875.170613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.170613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.570613 (E_RNA) where: Base-Base interactions energy: -494.247 where: short stacking energy: -200.533 Base-Backbone interact. energy: -1.279 local terms energy: -268.044867 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -758.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.565377 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -170.938 Base-Backbone interact. energy: 0.680 local terms energy: -260.219990 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -723.210674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.210674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610674 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -162.819 Base-Backbone interact. energy: -1.080 local terms energy: -249.262548 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -68.222 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -23.685 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1306.454780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.454780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.854780 (E_RNA) where: Base-Base interactions energy: -806.579 where: short stacking energy: -343.614 Base-Backbone interact. energy: -2.831 local terms energy: -367.444939 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -83.407 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -96.470 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1259.455648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.455648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.855648 (E_RNA) where: Base-Base interactions energy: -783.475 where: short stacking energy: -317.923 Base-Backbone interact. energy: -2.883 local terms energy: -352.498064 where: bonds (distance) C4'-P energy: -70.407 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1180.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.161875 (E_RNA) where: Base-Base interactions energy: -741.500 where: short stacking energy: -318.191 Base-Backbone interact. energy: -1.322 local terms energy: -335.339798 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -88.749 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1160.876774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.876774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.876774 (E_RNA) where: Base-Base interactions energy: -705.147 where: short stacking energy: -306.929 Base-Backbone interact. energy: -2.538 local terms energy: -327.191586 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -83.488 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: 51 Temperature: 1.100000 Total energy: -1043.980973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.980973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.780973 (E_RNA) where: Base-Base interactions energy: -628.847 where: short stacking energy: -284.043 Base-Backbone interact. energy: -0.035 local terms energy: -299.899249 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -63.164 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: 51 Temperature: 1.150000 Total energy: -977.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.818495 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -262.791 Base-Backbone interact. energy: 0.696 local terms energy: -301.294264 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -916.940285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.940285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.940285 (E_RNA) where: Base-Base interactions energy: -486.965 where: short stacking energy: -229.734 Base-Backbone interact. energy: -0.098 local terms energy: -303.877390 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -72.933 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -55.992 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -780.136239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.136239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.736239 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -205.880 Base-Backbone interact. energy: 3.751 local terms energy: -255.222016 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -708.715140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.715140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515140 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.609 local terms energy: -242.561825 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -726.128659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.128659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528659 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -182.304 Base-Backbone interact. energy: -0.960 local terms energy: -233.971823 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -37.052 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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1312.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.938897 (E_RNA) where: Base-Base interactions energy: -814.110 where: short stacking energy: -346.960 Base-Backbone interact. energy: -2.439 local terms energy: -366.390015 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -74.023 flat angles C4'-P-C4' energy: -86.583 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -96.114 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1287.174839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.174839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.774839 (E_RNA) where: Base-Base interactions energy: -794.819 where: short stacking energy: -343.809 Base-Backbone interact. energy: -1.295 local terms energy: -368.661675 where: bonds (distance) C4'-P energy: -72.316 bonds (distance) P-C4' energy: -73.805 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1171.388714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.388714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.788714 (E_RNA) where: Base-Base interactions energy: -706.970 where: short stacking energy: -308.333 Base-Backbone interact. energy: -2.168 local terms energy: -359.650052 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -74.484 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -94.350 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1172.041376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.441376 (E_RNA) where: Base-Base interactions energy: -712.598 where: short stacking energy: -292.577 Base-Backbone interact. energy: -2.662 local terms energy: -327.181421 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -69.231 flat angles C4'-P-C4' energy: -74.995 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -80.633 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1006.017120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.017120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.017120 (E_RNA) where: Base-Base interactions energy: -599.187 where: short stacking energy: -264.103 Base-Backbone interact. energy: -0.410 local terms energy: -298.419919 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -58.337 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: 52 Temperature: 1.150000 Total energy: -998.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.180283 (E_RNA) where: Base-Base interactions energy: -571.815 where: short stacking energy: -259.675 Base-Backbone interact. energy: -0.235 local terms energy: -317.129806 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -59.095 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -872.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.704816 (E_RNA) where: Base-Base interactions energy: -454.093 where: short stacking energy: -199.687 Base-Backbone interact. energy: -1.324 local terms energy: -293.288330 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -810.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.365302 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -207.097 Base-Backbone interact. energy: 1.232 local terms energy: -254.458061 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -746.640670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.640670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.040670 (E_RNA) where: Base-Base interactions energy: -380.445 where: short stacking energy: -173.607 Base-Backbone interact. energy: -1.326 local terms energy: -262.269990 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -684.466527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.466527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666527 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.480 local terms energy: -225.714758 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1293.717359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.717359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.317359 (E_RNA) where: Base-Base interactions energy: -796.732 where: short stacking energy: -330.977 Base-Backbone interact. energy: -2.243 local terms energy: -372.342456 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -86.879 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -81.827 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1272.274132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.274132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.874132 (E_RNA) where: Base-Base interactions energy: -782.308 where: short stacking energy: -336.157 Base-Backbone interact. energy: -1.119 local terms energy: -366.447657 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -76.336 flat angles C4'-P-C4' energy: -86.883 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1181.404229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.404229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.604229 (E_RNA) where: Base-Base interactions energy: -708.134 where: short stacking energy: -323.960 Base-Backbone interact. energy: -1.835 local terms energy: -370.635193 where: bonds (distance) C4'-P energy: -78.061 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -53.055 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1154.643863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.643863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.443863 (E_RNA) where: Base-Base interactions energy: -723.788 where: short stacking energy: -293.265 Base-Backbone interact. energy: -3.906 local terms energy: -302.749148 where: bonds (distance) C4'-P energy: -58.352 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -64.939 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: 53 Temperature: 1.100000 Total energy: -1027.621635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.621635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.421635 (E_RNA) where: Base-Base interactions energy: -602.070 where: short stacking energy: -267.774 Base-Backbone interact. energy: -1.876 local terms energy: -308.475648 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -66.539 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: 53 Temperature: 1.150000 Total energy: -997.725469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.725469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.325469 (E_RNA) where: Base-Base interactions energy: -574.793 where: short stacking energy: -265.324 Base-Backbone interact. energy: -1.993 local terms energy: -307.539431 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -73.983 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -855.907171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.907171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.307171 (E_RNA) where: Base-Base interactions energy: -450.878 where: short stacking energy: -205.069 Base-Backbone interact. energy: 1.429 local terms energy: -276.857661 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -820.238443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.238443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.638443 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -207.723 Base-Backbone interact. energy: 2.495 local terms energy: -268.843203 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -36.964 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -746.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.521325 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -185.607 Base-Backbone interact. energy: 2.117 local terms energy: -239.388355 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -62.896 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -678.399050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.399050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999050 (E_RNA) where: Base-Base interactions energy: -343.410 where: short stacking energy: -167.536 Base-Backbone interact. energy: 1.063 local terms energy: -222.652721 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1302.729091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.729091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.929091 (E_RNA) where: Base-Base interactions energy: -818.450 where: short stacking energy: -346.514 Base-Backbone interact. energy: -1.565 local terms energy: -354.914251 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -72.943 flat angles C4'-P-C4' energy: -86.836 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -84.660 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1282.378711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.378711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.978711 (E_RNA) where: Base-Base interactions energy: -801.018 where: short stacking energy: -324.477 Base-Backbone interact. energy: -3.937 local terms energy: -355.023496 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -71.674 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1216.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.803156 (E_RNA) where: Base-Base interactions energy: -746.560 where: short stacking energy: -302.376 Base-Backbone interact. energy: -1.964 local terms energy: -340.279966 where: bonds (distance) C4'-P energy: -66.145 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -73.188 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1103.605361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.605361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.805361 (E_RNA) where: Base-Base interactions energy: -652.100 where: short stacking energy: -303.421 Base-Backbone interact. energy: -2.779 local terms energy: -347.926278 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1057.834032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.834032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.434032 (E_RNA) where: Base-Base interactions energy: -629.840 where: short stacking energy: -272.584 Base-Backbone interact. energy: 3.566 local terms energy: -318.160663 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -70.554 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -64.700 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -975.784462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.784462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.184462 (E_RNA) where: Base-Base interactions energy: -559.700 where: short stacking energy: -229.592 Base-Backbone interact. energy: -1.605 local terms energy: -302.880129 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -54.601 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -871.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.780560 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -218.605 Base-Backbone interact. energy: -2.323 local terms energy: -289.482741 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -48.638 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -783.047215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.047215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.447215 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -183.535 Base-Backbone interact. energy: 0.777 local terms energy: -257.239385 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -20.581 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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -747.669720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.269720 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -200.686 Base-Backbone interact. energy: 1.553 local terms energy: -238.690738 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -663.740328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.140328 (E_RNA) where: Base-Base interactions energy: -337.160 where: short stacking energy: -159.530 Base-Backbone interact. energy: 3.535 local terms energy: -218.514547 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -21.221 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1297.353359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.353359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.753359 (E_RNA) where: Base-Base interactions energy: -800.877 where: short stacking energy: -338.649 Base-Backbone interact. energy: -0.039 local terms energy: -366.837261 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -81.970 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -94.739 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1294.309455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.309455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.109455 (E_RNA) where: Base-Base interactions energy: -812.825 where: short stacking energy: -340.299 Base-Backbone interact. energy: -0.718 local terms energy: -356.566375 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -84.096 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1275.719122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.719122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.919122 (E_RNA) where: Base-Base interactions energy: -801.959 where: short stacking energy: -343.819 Base-Backbone interact. energy: -2.417 local terms energy: -343.543506 where: bonds (distance) C4'-P energy: -67.403 bonds (distance) P-C4' energy: -72.535 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -85.025 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1110.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.545832 (E_RNA) where: Base-Base interactions energy: -682.677 where: short stacking energy: -292.266 Base-Backbone interact. energy: 0.371 local terms energy: -316.239332 where: bonds (distance) C4'-P energy: -55.573 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -72.047 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1051.692218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.692218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.492218 (E_RNA) where: Base-Base interactions energy: -616.565 where: short stacking energy: -268.767 Base-Backbone interact. energy: -1.768 local terms energy: -336.158630 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -72.825 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1002.454527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.454527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.054527 (E_RNA) where: Base-Base interactions energy: -569.492 where: short stacking energy: -237.699 Base-Backbone interact. energy: 0.616 local terms energy: -320.178712 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -72.390 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -68.161 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -862.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.955452 (E_RNA) where: Base-Base interactions energy: -463.764 where: short stacking energy: -224.171 Base-Backbone interact. energy: -1.191 local terms energy: -268.000218 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -784.876132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.876132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.476132 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -195.472 Base-Backbone interact. energy: -1.235 local terms energy: -269.787302 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -783.314838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.314838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.914838 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -189.222 Base-Backbone interact. energy: -0.301 local terms energy: -247.150719 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -676.433325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.433325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833325 (E_RNA) where: Base-Base interactions energy: -326.464 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.028 local terms energy: -238.341996 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -17.469 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1347.779405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.779405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.179405 (E_RNA) where: Base-Base interactions energy: -833.021 where: short stacking energy: -349.855 Base-Backbone interact. energy: 1.734 local terms energy: -386.892831 where: bonds (distance) C4'-P energy: -69.550 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -94.617 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1289.791873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.791873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.591873 (E_RNA) where: Base-Base interactions energy: -812.535 where: short stacking energy: -332.842 Base-Backbone interact. energy: -2.841 local terms energy: -350.215662 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -83.960 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1276.778609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.778609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.578609 (E_RNA) where: Base-Base interactions energy: -794.283 where: short stacking energy: -327.841 Base-Backbone interact. energy: -3.589 local terms energy: -354.706206 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -95.931 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1172.320338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.320338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.120338 (E_RNA) where: Base-Base interactions energy: -728.848 where: short stacking energy: -311.962 Base-Backbone interact. energy: -1.277 local terms energy: -326.995099 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -68.360 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -76.427 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1038.935863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.935863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.935863 (E_RNA) where: Base-Base interactions energy: -608.588 where: short stacking energy: -274.912 Base-Backbone interact. energy: -1.085 local terms energy: -321.262958 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -70.960 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -964.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.009644 (E_RNA) where: Base-Base interactions energy: -541.170 where: short stacking energy: -256.672 Base-Backbone interact. energy: -0.285 local terms energy: -311.555083 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -62.706 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -883.035313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.035313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.835313 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -213.462 Base-Backbone interact. energy: -3.212 local terms energy: -284.135657 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -765.391217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.391217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.591217 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -189.816 Base-Backbone interact. energy: -1.911 local terms energy: -251.629078 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -757.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.009058 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -187.299 Base-Backbone interact. energy: 0.521 local terms energy: -239.666226 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -690.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037664 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -153.835 Base-Backbone interact. energy: -2.217 local terms energy: -217.638924 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1345.768818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.768818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.168818 (E_RNA) where: Base-Base interactions energy: -832.123 where: short stacking energy: -341.688 Base-Backbone interact. energy: -2.430 local terms energy: -381.615996 where: bonds (distance) C4'-P energy: -72.219 bonds (distance) P-C4' energy: -72.833 flat angles C4'-P-C4' energy: -87.582 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -89.755 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1320.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.175727 (E_RNA) where: Base-Base interactions energy: -846.365 where: short stacking energy: -360.370 Base-Backbone interact. energy: -4.426 local terms energy: -351.384342 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -102.705 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1302.910176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.910176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.510176 (E_RNA) where: Base-Base interactions energy: -813.854 where: short stacking energy: -338.943 Base-Backbone interact. energy: -3.211 local terms energy: -363.445599 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -100.435 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1176.594127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.594127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.994127 (E_RNA) where: Base-Base interactions energy: -727.432 where: short stacking energy: -298.725 Base-Backbone interact. energy: -0.181 local terms energy: -337.381173 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -76.518 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1042.952174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.952174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.552174 (E_RNA) where: Base-Base interactions energy: -623.787 where: short stacking energy: -287.555 Base-Backbone interact. energy: 0.532 local terms energy: -315.297336 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -953.066059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.066059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.466059 (E_RNA) where: Base-Base interactions energy: -538.294 where: short stacking energy: -247.994 Base-Backbone interact. energy: 0.673 local terms energy: -303.844824 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -58.274 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -847.816821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.816821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.416821 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -202.075 Base-Backbone interact. energy: -1.754 local terms energy: -269.803103 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -768.635230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.635230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.035230 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -188.735 Base-Backbone interact. energy: -0.132 local terms energy: -257.405682 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -28.103 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -762.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.247423 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -192.942 Base-Backbone interact. energy: -1.481 local terms energy: -263.434560 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -51.644 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -679.616054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.616054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016054 (E_RNA) where: Base-Base interactions energy: -328.807 where: short stacking energy: -139.230 Base-Backbone interact. energy: -1.077 local terms energy: -247.132783 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -43.530 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1328.941301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.941301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.741301 (E_RNA) where: Base-Base interactions energy: -828.061 where: short stacking energy: -335.365 Base-Backbone interact. energy: -1.294 local terms energy: -375.386780 where: bonds (distance) C4'-P energy: -77.674 bonds (distance) P-C4' energy: -80.717 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -88.141 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1298.277360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.277360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.877360 (E_RNA) where: Base-Base interactions energy: -809.757 where: short stacking energy: -346.902 Base-Backbone interact. energy: -2.723 local terms energy: -363.397803 where: bonds (distance) C4'-P energy: -63.649 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -80.372 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -102.866 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1314.031793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.031793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.431793 (E_RNA) where: Base-Base interactions energy: -835.849 where: short stacking energy: -348.961 Base-Backbone interact. energy: -0.241 local terms energy: -357.341940 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1196.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.545526 (E_RNA) where: Base-Base interactions energy: -746.425 where: short stacking energy: -326.773 Base-Backbone interact. energy: -0.910 local terms energy: -336.210061 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -84.614 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1043.749381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.749381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.749381 (E_RNA) where: Base-Base interactions energy: -629.102 where: short stacking energy: -264.826 Base-Backbone interact. energy: -1.930 local terms energy: -304.718104 where: bonds (distance) C4'-P energy: -65.375 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1007.407516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.407516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.007516 (E_RNA) where: Base-Base interactions energy: -593.446 where: short stacking energy: -246.475 Base-Backbone interact. energy: -0.479 local terms energy: -300.082577 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -67.740 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -851.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.957147 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -187.371 Base-Backbone interact. energy: -1.744 local terms energy: -269.073639 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -17.965 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -774.402435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.402435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.402435 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -194.628 Base-Backbone interact. energy: -1.070 local terms energy: -272.745968 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -75.059 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -38.867 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -752.133818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.133818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.733818 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.161 local terms energy: -252.561936 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -75.007 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -665.911815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.911815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711815 (E_RNA) where: Base-Base interactions energy: -332.549 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.521 local terms energy: -226.641484 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1339.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.399957 (E_RNA) where: Base-Base interactions energy: -820.617 where: short stacking energy: -348.842 Base-Backbone interact. energy: -11.361 local terms energy: -381.421263 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -87.701 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -94.974 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1337.986119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.986119 (E_RNA) where: Base-Base interactions energy: -845.517 where: short stacking energy: -342.472 Base-Backbone interact. energy: -0.591 local terms energy: -365.877715 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1258.344527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.344527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.544527 (E_RNA) where: Base-Base interactions energy: -782.543 where: short stacking energy: -314.105 Base-Backbone interact. energy: -4.197 local terms energy: -343.803924 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -86.770 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1164.239508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.239508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.839508 (E_RNA) where: Base-Base interactions energy: -711.708 where: short stacking energy: -288.009 Base-Backbone interact. energy: -1.404 local terms energy: -337.727064 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -73.476 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -55.760 tors. eta vs tors. theta energy: -75.687 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1038.080390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.080390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.080390 (E_RNA) where: Base-Base interactions energy: -628.442 where: short stacking energy: -257.014 Base-Backbone interact. energy: 7.681 local terms energy: -318.319563 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -68.556 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -956.891598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.891598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.291598 (E_RNA) where: Base-Base interactions energy: -553.327 where: short stacking energy: -235.080 Base-Backbone interact. energy: 0.274 local terms energy: -292.237751 where: bonds (distance) C4'-P energy: -60.192 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -50.679 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -885.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.942888 (E_RNA) where: Base-Base interactions energy: -495.453 where: short stacking energy: -200.226 Base-Backbone interact. energy: -0.932 local terms energy: -259.558061 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -802.085743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.085743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.885743 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -183.642 Base-Backbone interact. energy: 0.405 local terms energy: -250.051066 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -33.867 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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -754.580054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.580054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.380054 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -172.957 Base-Backbone interact. energy: -2.525 local terms energy: -247.498281 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -648.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129786 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -142.489 Base-Backbone interact. energy: -1.218 local terms energy: -221.324295 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -12.906 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1367.273136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.273136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.473136 (E_RNA) where: Base-Base interactions energy: -865.826 where: short stacking energy: -332.744 Base-Backbone interact. energy: -3.946 local terms energy: -369.700744 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -82.046 flat angles C4'-P-C4' energy: -82.186 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -85.520 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1326.176930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.176930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.376930 (E_RNA) where: Base-Base interactions energy: -824.247 where: short stacking energy: -340.776 Base-Backbone interact. energy: -1.778 local terms energy: -372.351771 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -75.652 flat angles C4'-P-C4' energy: -83.545 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1248.255675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.255675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.055675 (E_RNA) where: Base-Base interactions energy: -775.010 where: short stacking energy: -327.824 Base-Backbone interact. energy: 1.341 local terms energy: -350.386947 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -88.923 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1169.893191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.893191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.693191 (E_RNA) where: Base-Base interactions energy: -729.529 where: short stacking energy: -291.046 Base-Backbone interact. energy: 1.659 local terms energy: -326.822788 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -76.269 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1069.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.920406 (E_RNA) where: Base-Base interactions energy: -627.220 where: short stacking energy: -266.381 Base-Backbone interact. energy: -1.241 local terms energy: -333.459852 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -74.685 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -964.854374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.854374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.654374 (E_RNA) where: Base-Base interactions energy: -570.448 where: short stacking energy: -241.979 Base-Backbone interact. energy: -0.486 local terms energy: -278.720429 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -50.707 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: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -890.001647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.001647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.401647 (E_RNA) where: Base-Base interactions energy: -497.403 where: short stacking energy: -233.314 Base-Backbone interact. energy: -0.379 local terms energy: -271.619747 where: bonds (distance) C4'-P energy: -59.577 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -772.835769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.835769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.635769 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -178.193 Base-Backbone interact. energy: 0.420 local terms energy: -264.315946 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -75.935 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -19.644 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -763.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.855268 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.460 local terms energy: -251.055688 where: bonds (distance) C4'-P energy: -56.760 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -628.892663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.892663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.892663 (E_RNA) where: Base-Base interactions energy: -305.014 where: short stacking energy: -141.120 Base-Backbone interact. energy: -1.376 local terms energy: -223.502486 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -22.827 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1359.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.368496 (E_RNA) where: Base-Base interactions energy: -855.534 where: short stacking energy: -342.383 Base-Backbone interact. energy: -3.273 local terms energy: -376.562024 where: bonds (distance) C4'-P energy: -73.403 bonds (distance) P-C4' energy: -78.488 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -60.796 tors. eta vs tors. theta energy: -90.989 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1298.180690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.180690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.380690 (E_RNA) where: Base-Base interactions energy: -821.101 where: short stacking energy: -354.872 Base-Backbone interact. energy: -0.080 local terms energy: -358.200320 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -87.005 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1245.249681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.249681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.849681 (E_RNA) where: Base-Base interactions energy: -758.262 where: short stacking energy: -324.335 Base-Backbone interact. energy: -3.655 local terms energy: -360.932839 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -70.681 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -82.291 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1182.100298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.100298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.900298 (E_RNA) where: Base-Base interactions energy: -731.917 where: short stacking energy: -315.258 Base-Backbone interact. energy: 1.850 local terms energy: -336.833241 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -73.504 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1110.121756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.121756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.121756 (E_RNA) where: Base-Base interactions energy: -678.325 where: short stacking energy: -296.263 Base-Backbone interact. energy: -2.375 local terms energy: -330.421723 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -89.391 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -924.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.114733 (E_RNA) where: Base-Base interactions energy: -543.680 where: short stacking energy: -246.149 Base-Backbone interact. energy: 0.745 local terms energy: -272.179264 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.189 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -895.055318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.655318 (E_RNA) where: Base-Base interactions energy: -500.806 where: short stacking energy: -207.148 Base-Backbone interact. energy: -0.474 local terms energy: -271.375182 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -775.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.412153 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -185.070 Base-Backbone interact. energy: -2.382 local terms energy: -269.899732 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -70.711 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -34.928 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -751.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.390707 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -185.164 Base-Backbone interact. energy: 0.664 local terms energy: -255.095196 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -740.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.492996 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.356 local terms energy: -253.532057 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1372.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.021955 (E_RNA) where: Base-Base interactions energy: -874.268 where: short stacking energy: -354.611 Base-Backbone interact. energy: -2.413 local terms energy: -368.341207 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -86.954 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -102.906 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1302.015571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.015571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.815571 (E_RNA) where: Base-Base interactions energy: -812.123 where: short stacking energy: -320.492 Base-Backbone interact. energy: -2.396 local terms energy: -363.296122 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -74.146 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1208.226390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.226390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.826390 (E_RNA) where: Base-Base interactions energy: -739.917 where: short stacking energy: -321.397 Base-Backbone interact. energy: -1.316 local terms energy: -353.593684 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -90.383 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1212.030180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.030180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.630180 (E_RNA) where: Base-Base interactions energy: -738.437 where: short stacking energy: -316.601 Base-Backbone interact. energy: -1.659 local terms energy: -349.533700 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -85.548 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1105.030469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.030469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.230469 (E_RNA) where: Base-Base interactions energy: -647.501 where: short stacking energy: -295.805 Base-Backbone interact. energy: 0.420 local terms energy: -348.149961 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -83.090 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -944.183607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.183607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.183607 (E_RNA) where: Base-Base interactions energy: -507.189 where: short stacking energy: -239.139 Base-Backbone interact. energy: -0.809 local terms energy: -328.185520 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -986.743724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.743724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.143724 (E_RNA) where: Base-Base interactions energy: -595.535 where: short stacking energy: -235.705 Base-Backbone interact. energy: -0.755 local terms energy: -269.854089 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -798.262906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.262906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.062906 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -216.080 Base-Backbone interact. energy: 2.118 local terms energy: -275.002702 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -44.379 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -752.358776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.358776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958776 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -182.013 Base-Backbone interact. energy: 3.944 local terms energy: -238.721052 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -735.683796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.683796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.483796 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -162.414 Base-Backbone interact. energy: -2.009 local terms energy: -241.055191 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -30.714 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1388.330144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.330144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.530144 (E_RNA) where: Base-Base interactions energy: -885.113 where: short stacking energy: -354.598 Base-Backbone interact. energy: -1.810 local terms energy: -373.607303 where: bonds (distance) C4'-P energy: -71.312 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -53.226 tors. eta vs tors. theta energy: -98.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1313.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.141292 (E_RNA) where: Base-Base interactions energy: -822.702 where: short stacking energy: -345.206 Base-Backbone interact. energy: -4.019 local terms energy: -366.420452 where: bonds (distance) C4'-P energy: -80.634 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -92.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1230.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.770541 (E_RNA) where: Base-Base interactions energy: -760.838 where: short stacking energy: -320.533 Base-Backbone interact. energy: -2.513 local terms energy: -352.419506 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -65.394 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -90.342 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1228.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.071435 (E_RNA) where: Base-Base interactions energy: -759.144 where: short stacking energy: -304.562 Base-Backbone interact. energy: -0.233 local terms energy: -350.693931 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -84.139 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1057.653104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.653104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.053104 (E_RNA) where: Base-Base interactions energy: -626.458 where: short stacking energy: -272.591 Base-Backbone interact. energy: 0.636 local terms energy: -329.230479 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -989.882617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.882617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.682617 (E_RNA) where: Base-Base interactions energy: -565.256 where: short stacking energy: -249.426 Base-Backbone interact. energy: -1.348 local terms energy: -308.078963 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -54.989 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -985.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.744462 (E_RNA) where: Base-Base interactions energy: -592.388 where: short stacking energy: -239.388 Base-Backbone interact. energy: -1.494 local terms energy: -267.862419 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -778.288575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.288575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.088575 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -181.573 Base-Backbone interact. energy: -0.982 local terms energy: -249.808078 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -28.520 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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -756.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893915 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -171.346 Base-Backbone interact. energy: -4.444 local terms energy: -269.091097 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -734.082177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.082177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.882177 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -169.501 Base-Backbone interact. energy: 1.124 local terms energy: -230.792710 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -19.215 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1391.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.260829 (E_RNA) where: Base-Base interactions energy: -880.640 where: short stacking energy: -350.039 Base-Backbone interact. energy: -1.090 local terms energy: -381.531427 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -101.431 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1293.711807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.711807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.911807 (E_RNA) where: Base-Base interactions energy: -784.913 where: short stacking energy: -329.503 Base-Backbone interact. energy: -2.057 local terms energy: -378.941734 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -92.413 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1247.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.032911 (E_RNA) where: Base-Base interactions energy: -768.107 where: short stacking energy: -323.824 Base-Backbone interact. energy: -1.574 local terms energy: -364.352041 where: bonds (distance) C4'-P energy: -73.776 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -79.207 flat angles P-C4'-P energy: -52.476 tors. eta vs tors. theta energy: -88.233 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1209.090790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.090790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.890790 (E_RNA) where: Base-Base interactions energy: -764.479 where: short stacking energy: -322.375 Base-Backbone interact. energy: 1.442 local terms energy: -321.854425 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -58.439 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -83.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1046.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.421945 (E_RNA) where: Base-Base interactions energy: -620.596 where: short stacking energy: -259.136 Base-Backbone interact. energy: 3.807 local terms energy: -325.632450 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -71.833 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -966.875633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.875633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.475633 (E_RNA) where: Base-Base interactions energy: -530.824 where: short stacking energy: -232.038 Base-Backbone interact. energy: -2.702 local terms energy: -319.949170 where: bonds (distance) C4'-P energy: -70.778 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -978.051117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.451117 (E_RNA) where: Base-Base interactions energy: -564.791 where: short stacking energy: -230.966 Base-Backbone interact. energy: -1.915 local terms energy: -281.745441 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -834.420626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.420626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.820626 (E_RNA) where: Base-Base interactions energy: -450.511 where: short stacking energy: -210.985 Base-Backbone interact. energy: -0.584 local terms energy: -271.725867 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -68.063 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -43.414 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -730.560192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.960192 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -168.783 Base-Backbone interact. energy: -1.400 local terms energy: -243.760323 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -730.648488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.648488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.048488 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -185.657 Base-Backbone interact. energy: 1.027 local terms energy: -242.837405 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -32.260 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1389.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.623274 (E_RNA) where: Base-Base interactions energy: -892.979 where: short stacking energy: -354.895 Base-Backbone interact. energy: -2.928 local terms energy: -363.716771 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -102.027 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1257.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.382511 (E_RNA) where: Base-Base interactions energy: -770.385 where: short stacking energy: -332.116 Base-Backbone interact. energy: -0.826 local terms energy: -357.171237 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -62.741 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -86.849 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1249.774300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.774300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.574300 (E_RNA) where: Base-Base interactions energy: -781.559 where: short stacking energy: -341.562 Base-Backbone interact. energy: 0.183 local terms energy: -353.197586 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -100.600 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: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1198.354800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.354800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.154800 (E_RNA) where: Base-Base interactions energy: -747.752 where: short stacking energy: -294.680 Base-Backbone interact. energy: -1.909 local terms energy: -324.493713 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1033.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.594214 (E_RNA) where: Base-Base interactions energy: -631.713 where: short stacking energy: -272.831 Base-Backbone interact. energy: -0.170 local terms energy: -297.710621 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -73.162 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -68.972 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1004.965209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.965209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.365209 (E_RNA) where: Base-Base interactions energy: -591.425 where: short stacking energy: -246.016 Base-Backbone interact. energy: -0.766 local terms energy: -283.174298 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -50.044 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: 65 Temperature: 1.200000 Total energy: -963.536898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.536898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.136898 (E_RNA) where: Base-Base interactions energy: -547.533 where: short stacking energy: -239.191 Base-Backbone interact. energy: -1.598 local terms energy: -301.005514 where: bonds (distance) C4'-P energy: -71.380 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -780.237600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.237600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.637600 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -202.964 Base-Backbone interact. energy: -0.991 local terms energy: -248.062037 where: bonds (distance) C4'-P energy: -63.062 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -40.719 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -783.510641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.510641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.910641 (E_RNA) where: Base-Base interactions energy: -410.068 where: short stacking energy: -186.043 Base-Backbone interact. energy: -0.420 local terms energy: -261.422789 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -739.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.664153 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -179.940 Base-Backbone interact. energy: -1.428 local terms energy: -244.352231 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1400.123538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.123538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.323538 (E_RNA) where: Base-Base interactions energy: -894.344 where: short stacking energy: -351.149 Base-Backbone interact. energy: -1.999 local terms energy: -375.979760 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -90.974 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1301.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.831650 (E_RNA) where: Base-Base interactions energy: -797.178 where: short stacking energy: -327.481 Base-Backbone interact. energy: -1.792 local terms energy: -372.861394 where: bonds (distance) C4'-P energy: -66.197 bonds (distance) P-C4' energy: -79.514 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -92.253 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1269.609574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.609574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.409574 (E_RNA) where: Base-Base interactions energy: -787.764 where: short stacking energy: -348.238 Base-Backbone interact. energy: -2.735 local terms energy: -363.910957 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -102.049 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1187.927312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.927312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.727312 (E_RNA) where: Base-Base interactions energy: -733.989 where: short stacking energy: -291.296 Base-Backbone interact. energy: -0.962 local terms energy: -328.776734 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -76.793 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1092.736346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.736346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.136346 (E_RNA) where: Base-Base interactions energy: -624.326 where: short stacking energy: -279.886 Base-Backbone interact. energy: -0.394 local terms energy: -347.416792 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -78.763 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -990.448544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.448544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.648544 (E_RNA) where: Base-Base interactions energy: -590.099 where: short stacking energy: -233.275 Base-Backbone interact. energy: -0.782 local terms energy: -298.767974 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -976.470799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.470799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.670799 (E_RNA) where: Base-Base interactions energy: -548.401 where: short stacking energy: -245.179 Base-Backbone interact. energy: -2.043 local terms energy: -316.226348 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -788.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.852478 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -189.851 Base-Backbone interact. energy: -2.365 local terms energy: -274.652715 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -765.937227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.937227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.537227 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -178.386 Base-Backbone interact. energy: 0.141 local terms energy: -243.751242 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -728.327575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.327575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.727575 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -172.757 Base-Backbone interact. energy: 3.745 local terms energy: -243.545582 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -29.078 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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1382.190567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.190567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.190567 (E_RNA) where: Base-Base interactions energy: -876.107 where: short stacking energy: -344.930 Base-Backbone interact. energy: -3.461 local terms energy: -376.622319 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -97.826 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1310.647905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.847905 (E_RNA) where: Base-Base interactions energy: -803.875 where: short stacking energy: -329.588 Base-Backbone interact. energy: -1.324 local terms energy: -377.648626 where: bonds (distance) C4'-P energy: -78.666 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -90.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1226.335322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.335322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.935322 (E_RNA) where: Base-Base interactions energy: -750.717 where: short stacking energy: -321.201 Base-Backbone interact. energy: 1.520 local terms energy: -363.738661 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -87.236 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -95.976 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1228.665174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.665174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.065174 (E_RNA) where: Base-Base interactions energy: -752.106 where: short stacking energy: -316.628 Base-Backbone interact. energy: -2.693 local terms energy: -353.266258 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -75.454 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -98.766 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1081.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.209047 (E_RNA) where: Base-Base interactions energy: -621.182 where: short stacking energy: -261.653 Base-Backbone interact. energy: -1.351 local terms energy: -329.675545 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1027.431969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.431969 (E_RNA) where: Base-Base interactions energy: -584.659 where: short stacking energy: -245.059 Base-Backbone interact. energy: -1.365 local terms energy: -333.407867 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -960.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.832453 (E_RNA) where: Base-Base interactions energy: -554.085 where: short stacking energy: -220.204 Base-Backbone interact. energy: -2.099 local terms energy: -290.648215 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -75.760 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -771.887548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.887548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.487548 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -172.097 Base-Backbone interact. energy: 2.483 local terms energy: -258.754046 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -748.267606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.267606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.867606 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -172.322 Base-Backbone interact. energy: -1.114 local terms energy: -253.265251 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -738.431786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.431786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.031786 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -180.613 Base-Backbone interact. energy: 0.911 local terms energy: -248.261104 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1387.164374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.164374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.564374 (E_RNA) where: Base-Base interactions energy: -880.589 where: short stacking energy: -355.876 Base-Backbone interact. energy: -2.414 local terms energy: -374.561408 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -100.135 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1321.965293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.965293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.765293 (E_RNA) where: Base-Base interactions energy: -826.628 where: short stacking energy: -345.848 Base-Backbone interact. energy: -4.349 local terms energy: -366.788332 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -93.118 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1232.575387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.575387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.375387 (E_RNA) where: Base-Base interactions energy: -758.750 where: short stacking energy: -311.325 Base-Backbone interact. energy: -0.664 local terms energy: -357.961336 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -83.017 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -85.002 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1166.343740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.343740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.543740 (E_RNA) where: Base-Base interactions energy: -709.392 where: short stacking energy: -291.114 Base-Backbone interact. energy: -2.409 local terms energy: -335.743473 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -52.802 tors. eta vs tors. theta energy: -84.570 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1092.374980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.374980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.574980 (E_RNA) where: Base-Base interactions energy: -648.204 where: short stacking energy: -293.024 Base-Backbone interact. energy: -1.625 local terms energy: -314.745784 where: bonds (distance) C4'-P energy: -66.411 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1026.748162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.748162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.548162 (E_RNA) where: Base-Base interactions energy: -616.347 where: short stacking energy: -240.768 Base-Backbone interact. energy: 0.067 local terms energy: -295.268397 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -59.802 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -926.760499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.760499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.360499 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -234.744 Base-Backbone interact. energy: -0.751 local terms energy: -272.614103 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -62.337 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -767.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231294 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -182.156 Base-Backbone interact. energy: -2.114 local terms energy: -242.775677 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -68.900 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -795.758266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.758266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.558266 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -202.248 Base-Backbone interact. energy: -2.368 local terms energy: -272.625339 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -730.928727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.928727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728727 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.347 local terms energy: -235.944230 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -32.884 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1391.424382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.424382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.624382 (E_RNA) where: Base-Base interactions energy: -879.620 where: short stacking energy: -340.638 Base-Backbone interact. energy: -4.060 local terms energy: -379.943602 where: bonds (distance) C4'-P energy: -74.104 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -97.333 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1328.181740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.181740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.381740 (E_RNA) where: Base-Base interactions energy: -837.421 where: short stacking energy: -348.432 Base-Backbone interact. energy: 2.758 local terms energy: -365.718099 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -86.812 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1245.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.875951 (E_RNA) where: Base-Base interactions energy: -773.171 where: short stacking energy: -351.943 Base-Backbone interact. energy: 2.027 local terms energy: -362.731536 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -99.355 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1201.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.801987 (E_RNA) where: Base-Base interactions energy: -730.163 where: short stacking energy: -311.618 Base-Backbone interact. energy: 0.440 local terms energy: -349.079572 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -92.936 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1046.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.351208 (E_RNA) where: Base-Base interactions energy: -601.090 where: short stacking energy: -267.906 Base-Backbone interact. energy: -1.479 local terms energy: -314.782088 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1021.360651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.360651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.960651 (E_RNA) where: Base-Base interactions energy: -599.515 where: short stacking energy: -259.474 Base-Backbone interact. energy: -1.047 local terms energy: -307.397834 where: bonds (distance) C4'-P energy: -67.532 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -70.666 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -894.034417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.034417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.834417 (E_RNA) where: Base-Base interactions energy: -471.892 where: short stacking energy: -197.728 Base-Backbone interact. energy: 0.098 local terms energy: -307.039786 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -52.555 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -773.795688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.795688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.995688 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -178.065 Base-Backbone interact. energy: 0.046 local terms energy: -271.784707 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -49.733 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -786.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.972248 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -190.303 Base-Backbone interact. energy: 2.356 local terms energy: -250.984763 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -67.210 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -739.520929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.520929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.720929 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -189.333 Base-Backbone interact. energy: -1.871 local terms energy: -230.967771 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1402.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.684241 (E_RNA) where: Base-Base interactions energy: -891.239 where: short stacking energy: -356.437 Base-Backbone interact. energy: -3.125 local terms energy: -382.319924 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -99.973 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1320.258432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.258432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.658432 (E_RNA) where: Base-Base interactions energy: -811.090 where: short stacking energy: -333.819 Base-Backbone interact. energy: 1.134 local terms energy: -380.702771 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -93.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1228.632293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.632293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.432293 (E_RNA) where: Base-Base interactions energy: -751.368 where: short stacking energy: -335.870 Base-Backbone interact. energy: -1.239 local terms energy: -360.824812 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -80.123 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -98.360 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1152.111538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.911538 (E_RNA) where: Base-Base interactions energy: -693.285 where: short stacking energy: -280.441 Base-Backbone interact. energy: -0.231 local terms energy: -334.395538 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1054.764996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.764996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.364996 (E_RNA) where: Base-Base interactions energy: -615.261 where: short stacking energy: -269.456 Base-Backbone interact. energy: 1.822 local terms energy: -327.925384 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -70.852 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -73.575 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1013.962722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.562722 (E_RNA) where: Base-Base interactions energy: -584.012 where: short stacking energy: -266.186 Base-Backbone interact. energy: -1.103 local terms energy: -315.448151 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -75.284 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -914.877010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.877010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.477010 (E_RNA) where: Base-Base interactions energy: -504.234 where: short stacking energy: -237.352 Base-Backbone interact. energy: -0.161 local terms energy: -297.082023 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -771.911772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.911772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.711772 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -175.032 Base-Backbone interact. energy: 0.839 local terms energy: -268.214626 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -28.899 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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -781.033108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.033108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.433108 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -206.751 Base-Backbone interact. energy: 1.975 local terms energy: -261.230699 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -63.873 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -719.100318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.100318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700318 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -173.824 Base-Backbone interact. energy: 1.017 local terms energy: -221.612438 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1403.405891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.405891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.605891 (E_RNA) where: Base-Base interactions energy: -875.286 where: short stacking energy: -366.018 Base-Backbone interact. energy: -1.583 local terms energy: -398.737159 where: bonds (distance) C4'-P energy: -75.574 bonds (distance) P-C4' energy: -84.617 flat angles C4'-P-C4' energy: -85.159 flat angles P-C4'-P energy: -58.034 tors. eta vs tors. theta energy: -95.352 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: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1297.786489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.786489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.986489 (E_RNA) where: Base-Base interactions energy: -793.848 where: short stacking energy: -329.758 Base-Backbone interact. energy: -2.142 local terms energy: -373.997229 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -80.652 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -90.286 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1243.936430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.536430 (E_RNA) where: Base-Base interactions energy: -781.190 where: short stacking energy: -335.153 Base-Backbone interact. energy: -2.198 local terms energy: -347.148815 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -89.966 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1206.610671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.610671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.210671 (E_RNA) where: Base-Base interactions energy: -710.995 where: short stacking energy: -289.997 Base-Backbone interact. energy: -2.487 local terms energy: -370.729379 where: bonds (distance) C4'-P energy: -71.374 bonds (distance) P-C4' energy: -78.941 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1101.444484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.444484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.044484 (E_RNA) where: Base-Base interactions energy: -636.480 where: short stacking energy: -278.954 Base-Backbone interact. energy: -2.254 local terms energy: -349.311296 where: bonds (distance) C4'-P energy: -67.327 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -82.473 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -78.618 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -998.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.465192 (E_RNA) where: Base-Base interactions energy: -563.468 where: short stacking energy: -258.825 Base-Backbone interact. energy: -1.521 local terms energy: -303.475885 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -63.255 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -60.554 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: 71 Temperature: 1.200000 Total energy: -904.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.113421 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -223.271 Base-Backbone interact. energy: -2.011 local terms energy: -283.481011 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -769.744381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.344381 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -198.292 Base-Backbone interact. energy: 4.242 local terms energy: -253.895911 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -69.847 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -747.445183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.445183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245183 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -179.812 Base-Backbone interact. energy: -2.415 local terms energy: -241.105447 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -56.552 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -723.665032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.665032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.465032 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -179.092 Base-Backbone interact. energy: -1.276 local terms energy: -254.965587 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -29.507 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1388.216992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.216992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.416992 (E_RNA) where: Base-Base interactions energy: -875.823 where: short stacking energy: -356.246 Base-Backbone interact. energy: -0.128 local terms energy: -384.465400 where: bonds (distance) C4'-P energy: -77.287 bonds (distance) P-C4' energy: -72.884 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -101.472 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1308.428490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.428490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.628490 (E_RNA) where: Base-Base interactions energy: -813.383 where: short stacking energy: -354.878 Base-Backbone interact. energy: -2.701 local terms energy: -364.544553 where: bonds (distance) C4'-P energy: -68.700 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1236.798686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.798686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.598686 (E_RNA) where: Base-Base interactions energy: -753.821 where: short stacking energy: -312.985 Base-Backbone interact. energy: -1.770 local terms energy: -366.007445 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -88.295 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1173.057287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.057287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.457287 (E_RNA) where: Base-Base interactions energy: -702.256 where: short stacking energy: -291.813 Base-Backbone interact. energy: -3.007 local terms energy: -338.194140 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1094.862019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.862019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.462019 (E_RNA) where: Base-Base interactions energy: -629.595 where: short stacking energy: -268.516 Base-Backbone interact. energy: -2.639 local terms energy: -349.228592 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -76.879 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1025.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.714915 (E_RNA) where: Base-Base interactions energy: -595.072 where: short stacking energy: -267.545 Base-Backbone interact. energy: -1.753 local terms energy: -300.890174 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -66.126 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -57.738 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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -901.818116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.818116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.418116 (E_RNA) where: Base-Base interactions energy: -488.396 where: short stacking energy: -232.074 Base-Backbone interact. energy: -1.035 local terms energy: -298.986944 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -69.203 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -786.812425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.812425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.212425 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -188.358 Base-Backbone interact. energy: 2.075 local terms energy: -277.360612 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -780.358118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.358118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.358118 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -188.611 Base-Backbone interact. energy: -1.077 local terms energy: -259.532472 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -41.640 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -736.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899139 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -161.190 Base-Backbone interact. energy: 1.461 local terms energy: -226.814737 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -25.457 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1387.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.902034 (E_RNA) where: Base-Base interactions energy: -879.696 where: short stacking energy: -355.791 Base-Backbone interact. energy: -0.124 local terms energy: -382.082051 where: bonds (distance) C4'-P energy: -68.515 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -80.856 flat angles P-C4'-P energy: -60.053 tors. eta vs tors. theta energy: -98.813 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1265.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.863124 (E_RNA) where: Base-Base interactions energy: -786.713 where: short stacking energy: -326.311 Base-Backbone interact. energy: -1.505 local terms energy: -365.644500 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -77.001 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -85.847 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1259.494999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.494999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.494999 (E_RNA) where: Base-Base interactions energy: -770.091 where: short stacking energy: -318.014 Base-Backbone interact. energy: -2.025 local terms energy: -361.379137 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -79.088 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1145.995911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.995911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.195911 (E_RNA) where: Base-Base interactions energy: -684.628 where: short stacking energy: -282.850 Base-Backbone interact. energy: -0.935 local terms energy: -332.632685 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -80.249 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -82.953 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1099.140531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.140531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.740531 (E_RNA) where: Base-Base interactions energy: -646.078 where: short stacking energy: -280.393 Base-Backbone interact. energy: -3.071 local terms energy: -336.591885 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -75.321 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1004.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.928978 (E_RNA) where: Base-Base interactions energy: -587.418 where: short stacking energy: -241.168 Base-Backbone interact. energy: -0.113 local terms energy: -292.397944 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -70.753 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -46.943 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -913.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.294863 (E_RNA) where: Base-Base interactions energy: -511.126 where: short stacking energy: -233.441 Base-Backbone interact. energy: -0.262 local terms energy: -288.906422 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -773.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.654877 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -197.738 Base-Backbone interact. energy: -1.774 local terms energy: -243.679420 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -759.905883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.905883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.505883 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -179.746 Base-Backbone interact. energy: -2.226 local terms energy: -245.762283 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -28.707 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -749.817213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.217213 (E_RNA) where: Base-Base interactions energy: -389.423 where: short stacking energy: -191.650 Base-Backbone interact. energy: -2.188 local terms energy: -246.606075 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -70.117 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -31.756 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1387.541001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.541001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.741001 (E_RNA) where: Base-Base interactions energy: -870.398 where: short stacking energy: -358.767 Base-Backbone interact. energy: -2.504 local terms energy: -386.838398 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -102.716 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1280.329242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.329242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.129242 (E_RNA) where: Base-Base interactions energy: -795.722 where: short stacking energy: -353.638 Base-Backbone interact. energy: -1.268 local terms energy: -368.139424 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: -96.329 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1253.082205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.082205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.482205 (E_RNA) where: Base-Base interactions energy: -776.615 where: short stacking energy: -336.830 Base-Backbone interact. energy: -3.065 local terms energy: -343.802628 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -82.851 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -84.740 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1148.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.454727 (E_RNA) where: Base-Base interactions energy: -700.608 where: short stacking energy: -275.255 Base-Backbone interact. energy: -1.941 local terms energy: -319.905827 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: -69.966 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1121.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.058423 (E_RNA) where: Base-Base interactions energy: -685.820 where: short stacking energy: -305.108 Base-Backbone interact. energy: 2.686 local terms energy: -322.924159 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -69.059 flat angles C4'-P-C4' energy: -73.050 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -82.501 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1024.333806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.333806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.333806 (E_RNA) where: Base-Base interactions energy: -590.082 where: short stacking energy: -270.398 Base-Backbone interact. energy: -0.077 local terms energy: -308.174586 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -67.404 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -66.040 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -895.475108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.475108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.675108 (E_RNA) where: Base-Base interactions energy: -506.916 where: short stacking energy: -237.417 Base-Backbone interact. energy: 0.911 local terms energy: -279.670609 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -758.877962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.877962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.877962 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -179.986 Base-Backbone interact. energy: -2.007 local terms energy: -273.088906 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -741.587218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.587218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.987218 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -181.172 Base-Backbone interact. energy: -1.586 local terms energy: -239.946727 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -751.896747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.896747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.496747 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -187.626 Base-Backbone interact. energy: -1.882 local terms energy: -243.751599 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1372.700308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.700308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.900308 (E_RNA) where: Base-Base interactions energy: -859.602 where: short stacking energy: -362.306 Base-Backbone interact. energy: -0.835 local terms energy: -384.463173 where: bonds (distance) C4'-P energy: -68.314 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -99.337 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1263.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.419297 (E_RNA) where: Base-Base interactions energy: -778.902 where: short stacking energy: -344.038 Base-Backbone interact. energy: -1.920 local terms energy: -369.597842 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -75.337 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -99.617 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1257.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.219187 (E_RNA) where: Base-Base interactions energy: -774.395 where: short stacking energy: -332.757 Base-Backbone interact. energy: -2.896 local terms energy: -355.928247 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -85.873 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1201.742747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.742747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.542747 (E_RNA) where: Base-Base interactions energy: -738.388 where: short stacking energy: -326.936 Base-Backbone interact. energy: 1.126 local terms energy: -340.280788 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -77.194 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1106.450505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.450505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.850505 (E_RNA) where: Base-Base interactions energy: -665.112 where: short stacking energy: -285.122 Base-Backbone interact. energy: -0.306 local terms energy: -329.432594 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -47.894 tors. eta vs tors. theta energy: -78.894 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -991.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.853937 (E_RNA) where: Base-Base interactions energy: -547.518 where: short stacking energy: -223.133 Base-Backbone interact. energy: -2.311 local terms energy: -314.025742 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -61.081 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -916.325093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.325093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.925093 (E_RNA) where: Base-Base interactions energy: -530.463 where: short stacking energy: -244.792 Base-Backbone interact. energy: -1.608 local terms energy: -270.854268 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -832.007930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.007930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.607930 (E_RNA) where: Base-Base interactions energy: -452.980 where: short stacking energy: -212.221 Base-Backbone interact. energy: -0.472 local terms energy: -265.155918 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -757.772161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.772161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.172161 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -183.910 Base-Backbone interact. energy: 1.122 local terms energy: -255.130892 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -736.954706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.954706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.354706 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -178.992 Base-Backbone interact. energy: -2.383 local terms energy: -241.914958 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -31.787 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1380.049527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.049527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.449527 (E_RNA) where: Base-Base interactions energy: -868.140 where: short stacking energy: -351.770 Base-Backbone interact. energy: -1.461 local terms energy: -380.847835 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -77.021 flat angles C4'-P-C4' energy: -85.763 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -96.263 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1264.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.931756 (E_RNA) where: Base-Base interactions energy: -762.051 where: short stacking energy: -332.522 Base-Backbone interact. energy: -1.047 local terms energy: -385.833780 where: bonds (distance) C4'-P energy: -70.465 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -98.219 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1257.636867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.636867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.036867 (E_RNA) where: Base-Base interactions energy: -781.822 where: short stacking energy: -327.497 Base-Backbone interact. energy: -4.282 local terms energy: -350.933259 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1217.189530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.189530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.989530 (E_RNA) where: Base-Base interactions energy: -758.775 where: short stacking energy: -330.845 Base-Backbone interact. energy: -1.877 local terms energy: -332.337913 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1103.265472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.265472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.065472 (E_RNA) where: Base-Base interactions energy: -646.697 where: short stacking energy: -276.836 Base-Backbone interact. energy: -0.631 local terms energy: -340.737349 where: bonds (distance) C4'-P energy: -63.819 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -78.495 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -989.517004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.517004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.717004 (E_RNA) where: Base-Base interactions energy: -559.542 where: short stacking energy: -232.182 Base-Backbone interact. energy: -0.730 local terms energy: -301.444433 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -75.236 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -922.613557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.613557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.213557 (E_RNA) where: Base-Base interactions energy: -530.568 where: short stacking energy: -235.895 Base-Backbone interact. energy: 2.683 local terms energy: -281.329154 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -839.886345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.886345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.486345 (E_RNA) where: Base-Base interactions energy: -458.481 where: short stacking energy: -211.099 Base-Backbone interact. energy: -2.781 local terms energy: -265.224273 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -748.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.501832 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -184.310 Base-Backbone interact. energy: -1.383 local terms energy: -247.015879 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -742.932347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.932347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.732347 (E_RNA) where: Base-Base interactions energy: -376.196 where: short stacking energy: -174.440 Base-Backbone interact. energy: 2.179 local terms energy: -253.715640 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -34.686 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1391.354986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.354986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.554986 (E_RNA) where: Base-Base interactions energy: -882.842 where: short stacking energy: -368.932 Base-Backbone interact. energy: -0.373 local terms energy: -380.339999 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -76.253 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -102.912 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1265.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.332782 (E_RNA) where: Base-Base interactions energy: -770.017 where: short stacking energy: -339.431 Base-Backbone interact. energy: 0.089 local terms energy: -384.405574 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -99.272 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1295.030024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.030024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.830024 (E_RNA) where: Base-Base interactions energy: -810.968 where: short stacking energy: -324.681 Base-Backbone interact. energy: -2.222 local terms energy: -357.640172 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1211.454574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.254574 (E_RNA) where: Base-Base interactions energy: -753.289 where: short stacking energy: -309.320 Base-Backbone interact. energy: -2.167 local terms energy: -331.797979 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -87.439 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1132.654021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.654021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.454021 (E_RNA) where: Base-Base interactions energy: -668.945 where: short stacking energy: -287.622 Base-Backbone interact. energy: -1.454 local terms energy: -347.054301 where: bonds (distance) C4'-P energy: -70.715 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -89.687 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1039.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.191066 (E_RNA) where: Base-Base interactions energy: -600.000 where: short stacking energy: -252.440 Base-Backbone interact. energy: 0.968 local terms energy: -313.159334 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -64.864 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -59.046 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -922.031038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.031038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.631038 (E_RNA) where: Base-Base interactions energy: -504.418 where: short stacking energy: -246.216 Base-Backbone interact. energy: -1.353 local terms energy: -302.859389 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -801.029928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.029928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.229928 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -191.696 Base-Backbone interact. energy: 3.997 local terms energy: -277.912685 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -839.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.641346 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -216.524 Base-Backbone interact. energy: -0.129 local terms energy: -283.265639 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -744.712768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.712768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112768 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -183.971 Base-Backbone interact. energy: -0.902 local terms energy: -249.761272 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -64.622 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -33.686 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1381.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.279840 (E_RNA) where: Base-Base interactions energy: -878.714 where: short stacking energy: -352.944 Base-Backbone interact. energy: -2.502 local terms energy: -374.063686 where: bonds (distance) C4'-P energy: -70.652 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -83.197 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -97.966 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1276.703479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.703479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.303479 (E_RNA) where: Base-Base interactions energy: -795.197 where: short stacking energy: -334.339 Base-Backbone interact. energy: -2.300 local terms energy: -365.807222 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -88.616 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -97.702 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1286.802626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.802626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.802626 (E_RNA) where: Base-Base interactions energy: -796.154 where: short stacking energy: -304.982 Base-Backbone interact. energy: -2.612 local terms energy: -362.036944 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -61.015 tors. eta vs tors. theta energy: -80.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1223.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.926250 (E_RNA) where: Base-Base interactions energy: -750.228 where: short stacking energy: -311.798 Base-Backbone interact. energy: -0.416 local terms energy: -348.282201 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -92.741 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1136.912239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.912239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.512239 (E_RNA) where: Base-Base interactions energy: -683.373 where: short stacking energy: -308.091 Base-Backbone interact. energy: -2.027 local terms energy: -338.111982 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -85.959 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1022.686879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.686879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.686879 (E_RNA) where: Base-Base interactions energy: -601.965 where: short stacking energy: -241.690 Base-Backbone interact. energy: -0.917 local terms energy: -293.804948 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -56.985 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -934.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.138560 (E_RNA) where: Base-Base interactions energy: -502.711 where: short stacking energy: -245.901 Base-Backbone interact. energy: -0.100 local terms energy: -323.327827 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -80.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -782.176546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.176546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.776546 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -209.035 Base-Backbone interact. energy: -1.055 local terms energy: -253.637826 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -875.587451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.987451 (E_RNA) where: Base-Base interactions energy: -489.042 where: short stacking energy: -211.099 Base-Backbone interact. energy: 1.473 local terms energy: -276.418098 where: bonds (distance) C4'-P energy: -72.919 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -709.176605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.176605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376605 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -173.467 Base-Backbone interact. energy: -1.133 local terms energy: -219.058544 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1391.386498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.386498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.386498 (E_RNA) where: Base-Base interactions energy: -876.840 where: short stacking energy: -367.738 Base-Backbone interact. energy: -3.491 local terms energy: -385.055504 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -77.055 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -100.178 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1359.871578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.871578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.871578 (E_RNA) where: Base-Base interactions energy: -872.104 where: short stacking energy: -327.033 Base-Backbone interact. energy: -0.929 local terms energy: -360.839073 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -83.221 flat angles P-C4'-P energy: -53.581 tors. eta vs tors. theta energy: -81.251 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1261.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.226149 (E_RNA) where: Base-Base interactions energy: -781.261 where: short stacking energy: -336.102 Base-Backbone interact. energy: -0.777 local terms energy: -366.188869 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -79.139 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1195.233485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.233485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.033485 (E_RNA) where: Base-Base interactions energy: -717.114 where: short stacking energy: -314.111 Base-Backbone interact. energy: -0.966 local terms energy: -352.953499 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -88.844 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1137.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.275831 (E_RNA) where: Base-Base interactions energy: -688.648 where: short stacking energy: -305.906 Base-Backbone interact. energy: -1.922 local terms energy: -331.706422 where: bonds (distance) C4'-P energy: -60.372 bonds (distance) P-C4' energy: -63.888 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -81.287 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1048.923479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.923479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.123479 (E_RNA) where: Base-Base interactions energy: -589.567 where: short stacking energy: -252.084 Base-Backbone interact. energy: -0.040 local terms energy: -331.516932 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -69.243 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1008.365058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.365058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.165058 (E_RNA) where: Base-Base interactions energy: -568.090 where: short stacking energy: -250.714 Base-Backbone interact. energy: 1.120 local terms energy: -326.195476 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -60.935 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -880.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.162042 (E_RNA) where: Base-Base interactions energy: -492.659 where: short stacking energy: -203.654 Base-Backbone interact. energy: -2.541 local terms energy: -269.961385 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -43.981 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -750.258295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.258295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.658295 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -204.928 Base-Backbone interact. energy: 0.148 local terms energy: -226.448637 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -701.416400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.416400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416400 (E_RNA) where: Base-Base interactions energy: -352.604 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.752 local terms energy: -240.060282 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -20.419 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: 80 Temperature: 0.900000 Total energy: -1390.321231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.321231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.321231 (E_RNA) where: Base-Base interactions energy: -876.244 where: short stacking energy: -331.215 Base-Backbone interact. energy: -1.419 local terms energy: -386.658944 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -76.452 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -83.561 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1363.041733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.041733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.441733 (E_RNA) where: Base-Base interactions energy: -861.046 where: short stacking energy: -347.191 Base-Backbone interact. energy: 0.034 local terms energy: -372.429221 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -79.452 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -103.259 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1251.026269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.026269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.826269 (E_RNA) where: Base-Base interactions energy: -783.258 where: short stacking energy: -337.190 Base-Backbone interact. energy: 1.876 local terms energy: -354.443445 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -98.822 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1239.731237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.731237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.331237 (E_RNA) where: Base-Base interactions energy: -785.554 where: short stacking energy: -329.734 Base-Backbone interact. energy: -3.127 local terms energy: -328.650098 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -98.519 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1132.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.860769 (E_RNA) where: Base-Base interactions energy: -703.892 where: short stacking energy: -299.743 Base-Backbone interact. energy: -0.688 local terms energy: -316.280818 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -76.135 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1042.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.285291 (E_RNA) where: Base-Base interactions energy: -633.230 where: short stacking energy: -264.103 Base-Backbone interact. energy: -0.538 local terms energy: -279.518089 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -59.183 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: 80 Temperature: 1.200000 Total energy: -975.080527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.080527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.080527 (E_RNA) where: Base-Base interactions energy: -544.690 where: short stacking energy: -254.498 Base-Backbone interact. energy: -2.302 local terms energy: -320.089157 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -73.377 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -66.039 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -879.003671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.003671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.203671 (E_RNA) where: Base-Base interactions energy: -507.477 where: short stacking energy: -223.137 Base-Backbone interact. energy: -0.004 local terms energy: -261.722356 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -752.072734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.072734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.272734 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -171.098 Base-Backbone interact. energy: 4.337 local terms energy: -261.994422 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -747.274440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.274440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.874440 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -199.259 Base-Backbone interact. energy: -1.167 local terms energy: -217.541555 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1377.134262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.134262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.534262 (E_RNA) where: Base-Base interactions energy: -858.668 where: short stacking energy: -346.703 Base-Backbone interact. energy: -3.485 local terms energy: -385.381027 where: bonds (distance) C4'-P energy: -74.800 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -85.604 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -94.672 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1371.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.986896 (E_RNA) where: Base-Base interactions energy: -850.372 where: short stacking energy: -347.936 Base-Backbone interact. energy: -3.232 local terms energy: -392.383112 where: bonds (distance) C4'-P energy: -73.119 bonds (distance) P-C4' energy: -81.923 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1250.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.295952 (E_RNA) where: Base-Base interactions energy: -761.706 where: short stacking energy: -312.104 Base-Backbone interact. energy: -0.988 local terms energy: -372.601892 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -74.125 flat angles C4'-P-C4' energy: -81.766 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -85.486 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1232.666239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.666239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.266239 (E_RNA) where: Base-Base interactions energy: -760.775 where: short stacking energy: -317.767 Base-Backbone interact. energy: -2.480 local terms energy: -347.011885 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1132.876716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.876716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.476716 (E_RNA) where: Base-Base interactions energy: -679.206 where: short stacking energy: -299.081 Base-Backbone interact. energy: 0.374 local terms energy: -340.644405 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -87.147 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1056.855815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.855815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.255815 (E_RNA) where: Base-Base interactions energy: -630.521 where: short stacking energy: -246.377 Base-Backbone interact. energy: -1.401 local terms energy: -295.333053 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -987.995381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.995381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.395381 (E_RNA) where: Base-Base interactions energy: -579.169 where: short stacking energy: -258.590 Base-Backbone interact. energy: -2.233 local terms energy: -294.992489 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -851.658187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.658187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.458187 (E_RNA) where: Base-Base interactions energy: -491.327 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.927 local terms energy: -244.203776 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -39.942 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -787.116667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.116667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.916667 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -205.245 Base-Backbone interact. energy: -1.051 local terms energy: -261.136582 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -724.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.760798 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.215 local terms energy: -240.807975 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1359.367260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.367260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.567260 (E_RNA) where: Base-Base interactions energy: -868.177 where: short stacking energy: -323.326 Base-Backbone interact. energy: -1.724 local terms energy: -361.666602 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -91.560 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: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1376.103852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.103852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.103852 (E_RNA) where: Base-Base interactions energy: -881.242 where: short stacking energy: -374.776 Base-Backbone interact. energy: -3.897 local terms energy: -364.964992 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -97.309 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1256.375258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.375258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.575258 (E_RNA) where: Base-Base interactions energy: -776.797 where: short stacking energy: -312.535 Base-Backbone interact. energy: -3.342 local terms energy: -348.437195 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -78.606 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1243.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.683923 (E_RNA) where: Base-Base interactions energy: -774.869 where: short stacking energy: -320.274 Base-Backbone interact. energy: -0.837 local terms energy: -353.977403 where: bonds (distance) C4'-P energy: -69.233 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -86.802 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1134.401918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.401918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.201918 (E_RNA) where: Base-Base interactions energy: -691.648 where: short stacking energy: -284.534 Base-Backbone interact. energy: -1.504 local terms energy: -326.049604 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -75.387 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1035.065986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.065986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.265986 (E_RNA) where: Base-Base interactions energy: -635.628 where: short stacking energy: -255.120 Base-Backbone interact. energy: -0.209 local terms energy: -271.428649 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -54.028 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -979.708863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.908863 (E_RNA) where: Base-Base interactions energy: -569.191 where: short stacking energy: -258.743 Base-Backbone interact. energy: -0.515 local terms energy: -300.203170 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -873.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.244293 (E_RNA) where: Base-Base interactions energy: -495.986 where: short stacking energy: -219.775 Base-Backbone interact. energy: 0.241 local terms energy: -264.499454 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -789.821463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.621463 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -182.956 Base-Backbone interact. energy: -0.465 local terms energy: -249.558176 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -31.614 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -708.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031467 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -172.245 Base-Backbone interact. energy: 1.477 local terms energy: -224.715194 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -15.391 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: 83 Temperature: 0.900000 Total energy: -1383.250746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.250746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.850746 (E_RNA) where: Base-Base interactions energy: -877.625 where: short stacking energy: -354.474 Base-Backbone interact. energy: -3.476 local terms energy: -379.750101 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -80.415 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -95.125 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1351.512401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.512401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.912401 (E_RNA) where: Base-Base interactions energy: -847.979 where: short stacking energy: -345.519 Base-Backbone interact. energy: -1.098 local terms energy: -372.835976 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -73.331 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1285.959062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.959062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.359062 (E_RNA) where: Base-Base interactions energy: -833.695 where: short stacking energy: -335.883 Base-Backbone interact. energy: -2.287 local terms energy: -329.377019 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -83.049 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -80.901 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1194.469413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.469413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.869413 (E_RNA) where: Base-Base interactions energy: -724.007 where: short stacking energy: -302.108 Base-Backbone interact. energy: 2.086 local terms energy: -360.948640 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -88.532 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1105.111188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.111188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.711188 (E_RNA) where: Base-Base interactions energy: -668.062 where: short stacking energy: -280.976 Base-Backbone interact. energy: -1.275 local terms energy: -322.373936 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -72.486 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1053.998345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.998345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.998345 (E_RNA) where: Base-Base interactions energy: -607.206 where: short stacking energy: -263.352 Base-Backbone interact. energy: -1.288 local terms energy: -319.504015 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -66.673 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -990.949335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.349335 (E_RNA) where: Base-Base interactions energy: -594.669 where: short stacking energy: -258.448 Base-Backbone interact. energy: -1.772 local terms energy: -282.908562 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -906.438626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.438626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.238626 (E_RNA) where: Base-Base interactions energy: -524.237 where: short stacking energy: -224.756 Base-Backbone interact. energy: -1.066 local terms energy: -274.935904 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -758.934022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.934022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.934022 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -184.595 Base-Backbone interact. energy: 3.576 local terms energy: -241.957889 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -34.717 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -752.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.250402 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -176.877 Base-Backbone interact. energy: -1.487 local terms energy: -239.339298 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -29.499 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1361.822111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.822111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.622111 (E_RNA) where: Base-Base interactions energy: -868.245 where: short stacking energy: -349.274 Base-Backbone interact. energy: -2.917 local terms energy: -366.460320 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -84.684 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -87.411 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1360.433692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.433692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.833692 (E_RNA) where: Base-Base interactions energy: -853.611 where: short stacking energy: -337.181 Base-Backbone interact. energy: -1.022 local terms energy: -376.201338 where: bonds (distance) C4'-P energy: -67.765 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -61.431 tors. eta vs tors. theta energy: -98.296 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1254.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.578644 (E_RNA) where: Base-Base interactions energy: -781.628 where: short stacking energy: -294.448 Base-Backbone interact. energy: -3.638 local terms energy: -348.312694 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1234.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.742303 (E_RNA) where: Base-Base interactions energy: -766.566 where: short stacking energy: -337.206 Base-Backbone interact. energy: -0.362 local terms energy: -353.814474 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -72.896 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -95.640 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1140.420934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.420934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.820934 (E_RNA) where: Base-Base interactions energy: -697.853 where: short stacking energy: -305.944 Base-Backbone interact. energy: 0.959 local terms energy: -331.926138 where: bonds (distance) C4'-P energy: -73.684 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -78.223 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -75.787 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1014.882670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.082670 (E_RNA) where: Base-Base interactions energy: -573.574 where: short stacking energy: -244.704 Base-Backbone interact. energy: -1.083 local terms energy: -312.425583 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -64.604 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: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1051.942460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.942460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.142460 (E_RNA) where: Base-Base interactions energy: -595.914 where: short stacking energy: -279.567 Base-Backbone interact. energy: -0.447 local terms energy: -345.780850 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -73.991 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -861.753427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.753427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.153427 (E_RNA) where: Base-Base interactions energy: -477.910 where: short stacking energy: -205.281 Base-Backbone interact. energy: -3.050 local terms energy: -269.193696 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -40.438 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -809.194915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.194915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.594915 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -200.194 Base-Backbone interact. energy: -1.966 local terms energy: -263.482162 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -742.106864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.106864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506864 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -173.711 Base-Backbone interact. energy: -1.640 local terms energy: -251.164835 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -20.311 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1372.161465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.161465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.761465 (E_RNA) where: Base-Base interactions energy: -889.440 where: short stacking energy: -354.382 Base-Backbone interact. energy: -2.692 local terms energy: -357.630070 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -92.158 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1362.852814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.852814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.052814 (E_RNA) where: Base-Base interactions energy: -850.227 where: short stacking energy: -364.432 Base-Backbone interact. energy: -0.894 local terms energy: -383.931699 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -100.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1267.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.712109 (E_RNA) where: Base-Base interactions energy: -789.037 where: short stacking energy: -332.570 Base-Backbone interact. energy: -5.912 local terms energy: -349.762335 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -85.278 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1221.674251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.674251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.474251 (E_RNA) where: Base-Base interactions energy: -748.125 where: short stacking energy: -313.351 Base-Backbone interact. energy: -1.401 local terms energy: -356.948191 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -90.918 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1132.281378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.281378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.881378 (E_RNA) where: Base-Base interactions energy: -692.154 where: short stacking energy: -293.856 Base-Backbone interact. energy: -0.803 local terms energy: -325.924666 where: bonds (distance) C4'-P energy: -58.457 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -73.450 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1012.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.542184 (E_RNA) where: Base-Base interactions energy: -583.524 where: short stacking energy: -262.090 Base-Backbone interact. energy: 0.770 local terms energy: -314.788390 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -68.813 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -999.582099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.582099 (E_RNA) where: Base-Base interactions energy: -563.020 where: short stacking energy: -244.238 Base-Backbone interact. energy: -2.630 local terms energy: -307.932201 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -844.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148035 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -214.525 Base-Backbone interact. energy: 2.236 local terms energy: -283.993558 where: bonds (distance) C4'-P energy: -73.798 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -822.437270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.437270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.837270 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -206.327 Base-Backbone interact. energy: 0.528 local terms energy: -255.581659 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -730.299072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.299072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.099072 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -160.738 Base-Backbone interact. energy: 2.556 local terms energy: -225.793470 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -29.090 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1398.023438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.223438 (E_RNA) where: Base-Base interactions energy: -890.707 where: short stacking energy: -358.905 Base-Backbone interact. energy: -2.478 local terms energy: -377.039204 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -97.779 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1357.719803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.719803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.319803 (E_RNA) where: Base-Base interactions energy: -862.131 where: short stacking energy: -353.785 Base-Backbone interact. energy: -2.530 local terms energy: -370.658191 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -75.720 flat angles P-C4'-P energy: -59.019 tors. eta vs tors. theta energy: -104.207 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1251.526669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.526669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.126669 (E_RNA) where: Base-Base interactions energy: -783.840 where: short stacking energy: -310.880 Base-Backbone interact. energy: -1.157 local terms energy: -344.130030 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -77.028 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1198.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.710879 (E_RNA) where: Base-Base interactions energy: -722.898 where: short stacking energy: -324.383 Base-Backbone interact. energy: 1.497 local terms energy: -362.310470 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -81.809 flat angles C4'-P-C4' energy: -77.702 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1156.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.453659 (E_RNA) where: Base-Base interactions energy: -709.593 where: short stacking energy: -301.046 Base-Backbone interact. energy: -1.926 local terms energy: -334.935228 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -48.058 tors. eta vs tors. theta energy: -87.992 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -995.010855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.010855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.810855 (E_RNA) where: Base-Base interactions energy: -573.769 where: short stacking energy: -271.806 Base-Backbone interact. energy: 2.154 local terms energy: -308.195990 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -63.354 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1011.972764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.972764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.372764 (E_RNA) where: Base-Base interactions energy: -573.258 where: short stacking energy: -254.491 Base-Backbone interact. energy: 1.867 local terms energy: -310.981779 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -77.316 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -858.943367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.943367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.543367 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.619 local terms energy: -290.171869 where: bonds (distance) C4'-P energy: -62.941 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -52.865 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -820.276824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.276824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.676824 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -193.002 Base-Backbone interact. energy: -0.863 local terms energy: -265.217536 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -78.174 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -766.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.399999 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -184.367 Base-Backbone interact. energy: -1.846 local terms energy: -251.725749 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1357.679874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.679874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.479874 (E_RNA) where: Base-Base interactions energy: -863.758 where: short stacking energy: -339.837 Base-Backbone interact. energy: -2.222 local terms energy: -367.500213 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -88.673 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: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1288.638983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.638983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.238983 (E_RNA) where: Base-Base interactions energy: -801.482 where: short stacking energy: -338.373 Base-Backbone interact. energy: -3.157 local terms energy: -361.600373 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -86.298 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1305.575382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.175382 (E_RNA) where: Base-Base interactions energy: -821.668 where: short stacking energy: -332.465 Base-Backbone interact. energy: -3.834 local terms energy: -357.673793 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -97.683 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1202.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.000043 (E_RNA) where: Base-Base interactions energy: -736.350 where: short stacking energy: -325.857 Base-Backbone interact. energy: 1.003 local terms energy: -355.652763 where: bonds (distance) C4'-P energy: -67.837 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -81.788 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -82.477 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1167.063345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.063345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.463345 (E_RNA) where: Base-Base interactions energy: -714.786 where: short stacking energy: -305.213 Base-Backbone interact. energy: -1.083 local terms energy: -339.594764 where: bonds (distance) C4'-P energy: -69.048 bonds (distance) P-C4' energy: -60.812 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -84.009 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1004.099593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.099593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.099593 (E_RNA) where: Base-Base interactions energy: -577.825 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.700 local terms energy: -299.574330 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -54.611 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -990.413757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.413757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.013757 (E_RNA) where: Base-Base interactions energy: -593.468 where: short stacking energy: -256.555 Base-Backbone interact. energy: -1.027 local terms energy: -282.517995 where: bonds (distance) C4'-P energy: -66.106 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -811.291426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.291426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.691426 (E_RNA) where: Base-Base interactions energy: -451.206 where: short stacking energy: -192.246 Base-Backbone interact. energy: -0.711 local terms energy: -247.774256 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -39.577 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -789.185204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.185204 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -180.243 Base-Backbone interact. energy: -1.079 local terms energy: -240.624050 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -24.118 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -743.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.641256 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.858 local terms energy: -238.601983 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1396.685189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.685189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.485189 (E_RNA) where: Base-Base interactions energy: -888.425 where: short stacking energy: -356.270 Base-Backbone interact. energy: -0.944 local terms energy: -383.115383 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -96.148 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1317.409825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.409825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.009825 (E_RNA) where: Base-Base interactions energy: -812.352 where: short stacking energy: -333.644 Base-Backbone interact. energy: -1.497 local terms energy: -381.160583 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1330.023570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.023570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.223570 (E_RNA) where: Base-Base interactions energy: -841.245 where: short stacking energy: -353.865 Base-Backbone interact. energy: -1.059 local terms energy: -359.919061 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -96.125 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1194.917778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.917778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.717778 (E_RNA) where: Base-Base interactions energy: -735.049 where: short stacking energy: -317.628 Base-Backbone interact. energy: -0.595 local terms energy: -344.073063 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -89.044 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1147.064900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.064900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.864900 (E_RNA) where: Base-Base interactions energy: -713.178 where: short stacking energy: -305.831 Base-Backbone interact. energy: -0.301 local terms energy: -318.386046 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -84.390 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1002.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.315330 (E_RNA) where: Base-Base interactions energy: -580.187 where: short stacking energy: -232.331 Base-Backbone interact. energy: 0.891 local terms energy: -297.019908 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -53.910 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1011.997164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.997164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.197164 (E_RNA) where: Base-Base interactions energy: -587.994 where: short stacking energy: -259.852 Base-Backbone interact. energy: -1.166 local terms energy: -313.037150 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -840.634035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.634035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.234035 (E_RNA) where: Base-Base interactions energy: -461.446 where: short stacking energy: -199.875 Base-Backbone interact. energy: -1.276 local terms energy: -264.512621 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -788.771449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.771449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.771449 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -174.456 Base-Backbone interact. energy: -1.389 local terms energy: -242.806967 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -26.070 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -743.294580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.294580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.094580 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -190.395 Base-Backbone interact. energy: -2.286 local terms energy: -244.750838 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -48.193 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1406.701113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.101113 (E_RNA) where: Base-Base interactions energy: -910.458 where: short stacking energy: -359.876 Base-Backbone interact. energy: -3.693 local terms energy: -371.949687 where: bonds (distance) C4'-P energy: -74.989 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -83.875 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -88.136 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1343.848863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.848863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.048863 (E_RNA) where: Base-Base interactions energy: -860.634 where: short stacking energy: -350.576 Base-Backbone interact. energy: -2.960 local terms energy: -352.454470 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -79.924 flat angles P-C4'-P energy: -53.055 tors. eta vs tors. theta energy: -96.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1269.835996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.835996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.235996 (E_RNA) where: Base-Base interactions energy: -781.661 where: short stacking energy: -320.953 Base-Backbone interact. energy: -2.386 local terms energy: -365.189265 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -83.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1200.497486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.497486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.897486 (E_RNA) where: Base-Base interactions energy: -751.056 where: short stacking energy: -302.024 Base-Backbone interact. energy: -0.349 local terms energy: -337.493075 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -74.513 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -89.195 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1156.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.429165 (E_RNA) where: Base-Base interactions energy: -707.735 where: short stacking energy: -294.886 Base-Backbone interact. energy: -0.485 local terms energy: -335.209188 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -80.692 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -993.191941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.191941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.991941 (E_RNA) where: Base-Base interactions energy: -561.423 where: short stacking energy: -250.335 Base-Backbone interact. energy: -0.489 local terms energy: -307.079675 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -71.049 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -61.700 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -982.010524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.010524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.610524 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -250.602 Base-Backbone interact. energy: 5.155 local terms energy: -311.412259 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -889.462430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.462430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.062430 (E_RNA) where: Base-Base interactions energy: -505.331 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.865 local terms energy: -278.866201 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -47.506 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -794.179132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.179132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.579132 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -175.407 Base-Backbone interact. energy: -2.209 local terms energy: -268.073617 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -724.491322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.491322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.491322 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -165.657 Base-Backbone interact. energy: 0.424 local terms energy: -252.212187 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -26.398 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: 90 Temperature: 0.900000 Total energy: -1385.181863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.181863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.781863 (E_RNA) where: Base-Base interactions energy: -890.400 where: short stacking energy: -319.237 Base-Backbone interact. energy: -4.659 local terms energy: -367.723348 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -94.348 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1329.055652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.055652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.455652 (E_RNA) where: Base-Base interactions energy: -836.838 where: short stacking energy: -342.268 Base-Backbone interact. energy: -0.204 local terms energy: -362.412997 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -79.410 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -98.817 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1279.334519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.334519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.334519 (E_RNA) where: Base-Base interactions energy: -795.542 where: short stacking energy: -344.282 Base-Backbone interact. energy: -1.946 local terms energy: -355.846496 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -73.797 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -85.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1219.027826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.027826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.627826 (E_RNA) where: Base-Base interactions energy: -758.786 where: short stacking energy: -311.234 Base-Backbone interact. energy: -1.917 local terms energy: -344.924754 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -92.964 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1149.414887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.414887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.814887 (E_RNA) where: Base-Base interactions energy: -695.053 where: short stacking energy: -282.272 Base-Backbone interact. energy: -1.266 local terms energy: -341.496014 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -76.613 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1028.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.531180 (E_RNA) where: Base-Base interactions energy: -593.103 where: short stacking energy: -253.054 Base-Backbone interact. energy: 0.273 local terms energy: -305.701336 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -76.162 flat angles P-C4'-P energy: -53.770 tors. eta vs tors. theta energy: -51.129 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: 90 Temperature: 1.200000 Total energy: -1030.920789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.920789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.120789 (E_RNA) where: Base-Base interactions energy: -605.453 where: short stacking energy: -262.269 Base-Backbone interact. energy: 1.180 local terms energy: -316.847904 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -876.566239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.566239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.766239 (E_RNA) where: Base-Base interactions energy: -495.924 where: short stacking energy: -202.814 Base-Backbone interact. energy: 1.579 local terms energy: -272.421320 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -762.009147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.009147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.009147 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -189.275 Base-Backbone interact. energy: 7.091 local terms energy: -251.314205 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -38.104 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -766.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.152908 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -180.201 Base-Backbone interact. energy: 1.253 local terms energy: -247.082337 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -37.052 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1404.148240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.148240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.948240 (E_RNA) where: Base-Base interactions energy: -888.611 where: short stacking energy: -346.311 Base-Backbone interact. energy: -4.147 local terms energy: -387.190345 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -94.367 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1323.069178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.069178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.069178 (E_RNA) where: Base-Base interactions energy: -819.199 where: short stacking energy: -321.447 Base-Backbone interact. energy: -2.681 local terms energy: -375.188751 where: bonds (distance) C4'-P energy: -75.089 bonds (distance) P-C4' energy: -80.003 flat angles C4'-P-C4' energy: -76.531 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1270.961202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.961202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.761202 (E_RNA) where: Base-Base interactions energy: -792.773 where: short stacking energy: -339.290 Base-Backbone interact. energy: 0.933 local terms energy: -354.920703 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -95.655 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1175.822693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.822693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.022693 (E_RNA) where: Base-Base interactions energy: -719.666 where: short stacking energy: -289.564 Base-Backbone interact. energy: -2.075 local terms energy: -344.281757 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -72.101 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -85.990 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1196.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.724406 (E_RNA) where: Base-Base interactions energy: -729.043 where: short stacking energy: -317.917 Base-Backbone interact. energy: -2.022 local terms energy: -350.660201 where: bonds (distance) C4'-P energy: -68.506 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -89.961 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1045.084432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.084432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.684432 (E_RNA) where: Base-Base interactions energy: -618.173 where: short stacking energy: -268.551 Base-Backbone interact. energy: -2.463 local terms energy: -311.048555 where: bonds (distance) C4'-P energy: -68.127 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1027.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.868076 (E_RNA) where: Base-Base interactions energy: -596.791 where: short stacking energy: -259.334 Base-Backbone interact. energy: -2.774 local terms energy: -305.302700 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -808.418543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.418543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.618543 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -198.184 Base-Backbone interact. energy: -0.429 local terms energy: -273.316744 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -66.228 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -823.643192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.643192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.043192 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -192.837 Base-Backbone interact. energy: -0.194 local terms energy: -251.545065 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -65.691 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -775.178082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.178082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.778082 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -195.184 Base-Backbone interact. energy: -0.601 local terms energy: -237.651753 where: bonds (distance) C4'-P energy: -64.231 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1394.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.943604 (E_RNA) where: Base-Base interactions energy: -893.402 where: short stacking energy: -345.482 Base-Backbone interact. energy: -3.900 local terms energy: -371.641504 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -80.050 flat angles C4'-P-C4' energy: -86.794 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -96.273 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1341.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.408867 (E_RNA) where: Base-Base interactions energy: -847.168 where: short stacking energy: -342.251 Base-Backbone interact. energy: -2.507 local terms energy: -363.734179 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -94.871 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1257.103765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.103765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.103765 (E_RNA) where: Base-Base interactions energy: -787.424 where: short stacking energy: -321.432 Base-Backbone interact. energy: -2.659 local terms energy: -341.020802 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -85.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1187.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.511501 (E_RNA) where: Base-Base interactions energy: -749.691 where: short stacking energy: -334.800 Base-Backbone interact. energy: -0.730 local terms energy: -324.090663 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -55.022 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -83.260 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1209.921836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.921836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.321836 (E_RNA) where: Base-Base interactions energy: -750.251 where: short stacking energy: -321.709 Base-Backbone interact. energy: -1.151 local terms energy: -346.919431 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -90.079 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1022.613670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.613670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.213670 (E_RNA) where: Base-Base interactions energy: -592.332 where: short stacking energy: -269.921 Base-Backbone interact. energy: -1.530 local terms energy: -315.351350 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1031.164828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.164828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.364828 (E_RNA) where: Base-Base interactions energy: -609.058 where: short stacking energy: -261.424 Base-Backbone interact. energy: 5.642 local terms energy: -299.949058 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -793.725915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.725915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.725915 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -200.670 Base-Backbone interact. energy: 0.025 local terms energy: -258.386202 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -36.641 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -783.687680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.687680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.887680 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -189.226 Base-Backbone interact. energy: 3.532 local terms energy: -237.529116 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -62.291 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -756.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.964968 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -168.220 Base-Backbone interact. energy: 4.387 local terms energy: -251.451126 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -31.448 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: 93 Temperature: 0.900000 Total energy: -1379.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.764251 (E_RNA) where: Base-Base interactions energy: -877.261 where: short stacking energy: -338.305 Base-Backbone interact. energy: -2.546 local terms energy: -376.956836 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -50.813 tors. eta vs tors. theta energy: -94.846 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1327.248203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.248203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.448203 (E_RNA) where: Base-Base interactions energy: -813.407 where: short stacking energy: -335.115 Base-Backbone interact. energy: -4.225 local terms energy: -381.816272 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -103.206 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1273.140874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.140874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.740874 (E_RNA) where: Base-Base interactions energy: -794.701 where: short stacking energy: -331.411 Base-Backbone interact. energy: -0.578 local terms energy: -355.462631 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -77.060 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -79.835 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1220.119430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.119430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.919430 (E_RNA) where: Base-Base interactions energy: -748.933 where: short stacking energy: -319.342 Base-Backbone interact. energy: 0.769 local terms energy: -356.755135 where: bonds (distance) C4'-P energy: -71.638 bonds (distance) P-C4' energy: -70.573 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -81.042 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1165.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.600045 (E_RNA) where: Base-Base interactions energy: -703.201 where: short stacking energy: -291.067 Base-Backbone interact. energy: -0.514 local terms energy: -347.885746 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -81.511 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1104.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.944702 (E_RNA) where: Base-Base interactions energy: -645.136 where: short stacking energy: -274.102 Base-Backbone interact. energy: -1.317 local terms energy: -330.491168 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -76.725 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -975.873554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.873554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.673554 (E_RNA) where: Base-Base interactions energy: -576.866 where: short stacking energy: -266.948 Base-Backbone interact. energy: -1.358 local terms energy: -291.450016 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -803.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.849122 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -198.871 Base-Backbone interact. energy: 3.582 local terms energy: -246.184568 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -771.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.297672 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -181.659 Base-Backbone interact. energy: -0.043 local terms energy: -249.693629 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -747.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.069207 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -175.329 Base-Backbone interact. energy: 1.388 local terms energy: -252.057160 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1381.956347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.956347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.956347 (E_RNA) where: Base-Base interactions energy: -880.553 where: short stacking energy: -333.896 Base-Backbone interact. energy: -4.450 local terms energy: -370.952502 where: bonds (distance) C4'-P energy: -77.213 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -89.131 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1348.486417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.486417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.886417 (E_RNA) where: Base-Base interactions energy: -843.672 where: short stacking energy: -341.917 Base-Backbone interact. energy: -1.928 local terms energy: -373.286194 where: bonds (distance) C4'-P energy: -73.779 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -77.470 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -95.201 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1255.374531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.374531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.374531 (E_RNA) where: Base-Base interactions energy: -785.290 where: short stacking energy: -320.813 Base-Backbone interact. energy: -2.194 local terms energy: -341.890128 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1205.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.452059 (E_RNA) where: Base-Base interactions energy: -734.035 where: short stacking energy: -314.531 Base-Backbone interact. energy: -1.908 local terms energy: -354.508537 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -91.819 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1120.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.887373 (E_RNA) where: Base-Base interactions energy: -650.802 where: short stacking energy: -268.722 Base-Backbone interact. energy: -1.350 local terms energy: -338.735439 where: bonds (distance) C4'-P energy: -63.673 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1105.197244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.197244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.597244 (E_RNA) where: Base-Base interactions energy: -678.341 where: short stacking energy: -287.118 Base-Backbone interact. energy: -2.319 local terms energy: -312.937589 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -76.909 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -985.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.601410 (E_RNA) where: Base-Base interactions energy: -571.512 where: short stacking energy: -243.824 Base-Backbone interact. energy: 4.267 local terms energy: -303.355938 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -810.618965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.618965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.618965 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -194.769 Base-Backbone interact. energy: 1.131 local terms energy: -276.739323 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -39.186 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -766.051933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.051933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.851933 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -189.284 Base-Backbone interact. energy: 3.775 local terms energy: -255.410850 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -735.309732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.309732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.109732 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -175.543 Base-Backbone interact. energy: -1.508 local terms energy: -222.247436 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -32.242 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1385.544675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.544675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.544675 (E_RNA) where: Base-Base interactions energy: -871.479 where: short stacking energy: -338.558 Base-Backbone interact. energy: -1.229 local terms energy: -386.837334 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -91.167 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1288.292624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.292624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.492624 (E_RNA) where: Base-Base interactions energy: -793.149 where: short stacking energy: -317.744 Base-Backbone interact. energy: -4.655 local terms energy: -371.688852 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -76.552 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -92.169 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1307.220052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.220052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.020052 (E_RNA) where: Base-Base interactions energy: -813.767 where: short stacking energy: -335.878 Base-Backbone interact. energy: 5.502 local terms energy: -374.754336 where: bonds (distance) C4'-P energy: -65.164 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -100.900 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1169.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.833916 (E_RNA) where: Base-Base interactions energy: -690.848 where: short stacking energy: -298.501 Base-Backbone interact. energy: -1.118 local terms energy: -351.867538 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -96.526 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1175.001469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.001469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.401469 (E_RNA) where: Base-Base interactions energy: -731.907 where: short stacking energy: -293.645 Base-Backbone interact. energy: -1.802 local terms energy: -329.692946 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -67.317 flat angles C4'-P-C4' energy: -74.233 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -78.758 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1095.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.209878 (E_RNA) where: Base-Base interactions energy: -663.226 where: short stacking energy: -273.952 Base-Backbone interact. energy: -2.113 local terms energy: -318.870789 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -78.210 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -986.084509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.084509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.684509 (E_RNA) where: Base-Base interactions energy: -572.134 where: short stacking energy: -242.818 Base-Backbone interact. energy: -0.512 local terms energy: -300.038693 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -810.352964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.352964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.752964 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -196.984 Base-Backbone interact. energy: -3.052 local terms energy: -267.633661 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -77.821 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -45.111 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -784.784507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.784507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.184507 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -167.769 Base-Backbone interact. energy: 2.071 local terms energy: -252.850910 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -752.761785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.761785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.361785 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -174.006 Base-Backbone interact. energy: 0.833 local terms energy: -257.972083 where: bonds (distance) C4'-P energy: -71.924 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1398.539357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.539357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.339357 (E_RNA) where: Base-Base interactions energy: -906.270 where: short stacking energy: -366.380 Base-Backbone interact. energy: -0.051 local terms energy: -368.017584 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -99.813 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1291.074762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.074762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.474762 (E_RNA) where: Base-Base interactions energy: -808.221 where: short stacking energy: -314.920 Base-Backbone interact. energy: -0.519 local terms energy: -361.735631 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1318.915922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.915922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.115922 (E_RNA) where: Base-Base interactions energy: -841.706 where: short stacking energy: -342.179 Base-Backbone interact. energy: -1.605 local terms energy: -347.805338 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -69.366 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -94.505 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1176.515055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.515055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.915055 (E_RNA) where: Base-Base interactions energy: -714.913 where: short stacking energy: -310.206 Base-Backbone interact. energy: 1.055 local terms energy: -333.057538 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -89.988 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1178.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.279779 (E_RNA) where: Base-Base interactions energy: -737.501 where: short stacking energy: -307.674 Base-Backbone interact. energy: -1.919 local terms energy: -328.859805 where: bonds (distance) C4'-P energy: -70.095 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -86.931 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1138.751858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.751858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.351858 (E_RNA) where: Base-Base interactions energy: -689.033 where: short stacking energy: -303.929 Base-Backbone interact. energy: -1.145 local terms energy: -335.174378 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -83.753 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -972.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.658295 (E_RNA) where: Base-Base interactions energy: -590.922 where: short stacking energy: -249.706 Base-Backbone interact. energy: 2.755 local terms energy: -269.491668 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -57.335 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -832.150402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.150402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950402 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -176.032 Base-Backbone interact. energy: 2.189 local terms energy: -286.702981 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -39.790 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -804.616767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.616767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.616767 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -198.939 Base-Backbone interact. energy: 5.062 local terms energy: -245.528286 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -40.446 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -724.728351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.728351 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.415 local terms energy: -245.062320 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -29.437 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: 97 Temperature: 0.900000 Total energy: -1387.136358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.136358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.536358 (E_RNA) where: Base-Base interactions energy: -878.918 where: short stacking energy: -346.676 Base-Backbone interact. energy: -2.699 local terms energy: -384.919660 where: bonds (distance) C4'-P energy: -79.672 bonds (distance) P-C4' energy: -71.242 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -98.769 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1350.985721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.185721 (E_RNA) where: Base-Base interactions energy: -844.201 where: short stacking energy: -361.491 Base-Backbone interact. energy: -1.378 local terms energy: -377.607378 where: bonds (distance) C4'-P energy: -81.002 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -73.447 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -95.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1296.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.507347 (E_RNA) where: Base-Base interactions energy: -813.768 where: short stacking energy: -317.282 Base-Backbone interact. energy: -2.086 local terms energy: -354.653097 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -68.898 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -58.556 tors. eta vs tors. theta energy: -83.243 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1216.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.933514 (E_RNA) where: Base-Base interactions energy: -732.564 where: short stacking energy: -312.569 Base-Backbone interact. energy: -0.869 local terms energy: -369.500353 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -76.995 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -97.974 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1143.674550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.674550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.674550 (E_RNA) where: Base-Base interactions energy: -709.704 where: short stacking energy: -309.430 Base-Backbone interact. energy: -2.373 local terms energy: -305.597128 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -76.699 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1095.647883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.647883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.647883 (E_RNA) where: Base-Base interactions energy: -643.551 where: short stacking energy: -279.325 Base-Backbone interact. energy: -0.535 local terms energy: -343.562320 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -959.198095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.198095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.798095 (E_RNA) where: Base-Base interactions energy: -556.996 where: short stacking energy: -253.601 Base-Backbone interact. energy: -1.720 local terms energy: -296.082394 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -70.002 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -59.459 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -821.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.995229 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -202.274 Base-Backbone interact. energy: 1.243 local terms energy: -266.321296 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -69.037 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -771.860385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.860385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.660385 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -172.445 Base-Backbone interact. energy: -1.049 local terms energy: -264.563427 where: bonds (distance) C4'-P energy: -72.241 bonds (distance) P-C4' energy: -63.256 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -738.104195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.104195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504195 (E_RNA) where: Base-Base interactions energy: -384.284 where: short stacking energy: -192.665 Base-Backbone interact. energy: -0.900 local terms energy: -241.319380 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -33.813 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1402.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.766111 (E_RNA) where: Base-Base interactions energy: -893.407 where: short stacking energy: -359.275 Base-Backbone interact. energy: -3.299 local terms energy: -382.059614 where: bonds (distance) C4'-P energy: -81.097 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -88.953 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -89.849 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: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1352.464611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.464611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.464611 (E_RNA) where: Base-Base interactions energy: -843.786 where: short stacking energy: -326.996 Base-Backbone interact. energy: -2.858 local terms energy: -379.820552 where: bonds (distance) C4'-P energy: -72.907 bonds (distance) P-C4' energy: -76.776 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1288.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.784729 (E_RNA) where: Base-Base interactions energy: -800.335 where: short stacking energy: -343.504 Base-Backbone interact. energy: -2.182 local terms energy: -360.268226 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -76.084 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -86.782 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1257.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.134733 (E_RNA) where: Base-Base interactions energy: -798.694 where: short stacking energy: -344.028 Base-Backbone interact. energy: 0.060 local terms energy: -343.501261 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -86.975 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1143.307447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.307447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.907447 (E_RNA) where: Base-Base interactions energy: -700.891 where: short stacking energy: -289.944 Base-Backbone interact. energy: -1.361 local terms energy: -318.654644 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1061.352486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.952486 (E_RNA) where: Base-Base interactions energy: -613.006 where: short stacking energy: -287.999 Base-Backbone interact. energy: 0.284 local terms energy: -335.230197 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -67.024 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -998.460251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.460251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.260251 (E_RNA) where: Base-Base interactions energy: -575.621 where: short stacking energy: -245.125 Base-Backbone interact. energy: 1.201 local terms energy: -308.840572 where: bonds (distance) C4'-P energy: -70.032 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -63.233 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -883.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.863151 (E_RNA) where: Base-Base interactions energy: -474.189 where: short stacking energy: -216.319 Base-Backbone interact. energy: -1.057 local terms energy: -282.617001 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -53.561 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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -738.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.401365 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -180.196 Base-Backbone interact. energy: -1.515 local terms energy: -238.662136 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -41.305 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -724.042114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.042114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.442114 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -152.853 Base-Backbone interact. energy: -1.847 local terms energy: -260.023821 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -24.647 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1392.954975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.954975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.554975 (E_RNA) where: Base-Base interactions energy: -885.432 where: short stacking energy: -340.860 Base-Backbone interact. energy: 0.856 local terms energy: -385.979466 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -94.184 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1378.784692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.184692 (E_RNA) where: Base-Base interactions energy: -880.608 where: short stacking energy: -353.301 Base-Backbone interact. energy: -2.064 local terms energy: -366.512961 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -86.747 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -98.334 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1271.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.652465 (E_RNA) where: Base-Base interactions energy: -789.762 where: short stacking energy: -306.585 Base-Backbone interact. energy: -3.337 local terms energy: -350.552958 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -83.744 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1245.781425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.581425 (E_RNA) where: Base-Base interactions energy: -780.745 where: short stacking energy: -320.783 Base-Backbone interact. energy: -1.496 local terms energy: -348.340425 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -85.417 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1179.020218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.020218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.620218 (E_RNA) where: Base-Base interactions energy: -733.053 where: short stacking energy: -315.943 Base-Backbone interact. energy: -3.567 local terms energy: -320.000241 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1012.036563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.036563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.836563 (E_RNA) where: Base-Base interactions energy: -585.799 where: short stacking energy: -254.073 Base-Backbone interact. energy: -3.170 local terms energy: -307.867136 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -65.956 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1010.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.467627 (E_RNA) where: Base-Base interactions energy: -591.285 where: short stacking energy: -257.421 Base-Backbone interact. energy: -1.345 local terms energy: -304.837242 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -72.820 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -890.424510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.424510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.024510 (E_RNA) where: Base-Base interactions energy: -501.628 where: short stacking energy: -241.662 Base-Backbone interact. energy: 0.278 local terms energy: -266.673830 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -49.950 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -746.241773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.241773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.841773 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.766 local terms energy: -239.411229 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -29.725 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -736.112850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.112850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912850 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -177.029 Base-Backbone interact. energy: 0.535 local terms energy: -251.402409 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -37.538 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1405.424732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.424732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.624732 (E_RNA) where: Base-Base interactions energy: -898.890 where: short stacking energy: -359.216 Base-Backbone interact. energy: -1.966 local terms energy: -385.769181 where: bonds (distance) C4'-P energy: -76.060 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -98.302 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1352.937218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.937218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.137218 (E_RNA) where: Base-Base interactions energy: -855.752 where: short stacking energy: -343.764 Base-Backbone interact. energy: -2.801 local terms energy: -366.584251 where: bonds (distance) C4'-P energy: -75.515 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -86.285 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1310.609976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.609976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.209976 (E_RNA) where: Base-Base interactions energy: -816.241 where: short stacking energy: -363.897 Base-Backbone interact. energy: -0.546 local terms energy: -380.423123 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -84.385 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -101.918 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1228.557436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.557436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.157436 (E_RNA) where: Base-Base interactions energy: -768.661 where: short stacking energy: -301.866 Base-Backbone interact. energy: -2.448 local terms energy: -335.048238 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1149.282441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.282441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.082441 (E_RNA) where: Base-Base interactions energy: -690.522 where: short stacking energy: -265.765 Base-Backbone interact. energy: -2.037 local terms energy: -332.524007 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -74.204 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1071.662790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.662790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.262790 (E_RNA) where: Base-Base interactions energy: -638.761 where: short stacking energy: -296.147 Base-Backbone interact. energy: -2.410 local terms energy: -317.091687 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -991.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.097702 (E_RNA) where: Base-Base interactions energy: -577.725 where: short stacking energy: -257.231 Base-Backbone interact. energy: 0.559 local terms energy: -300.931385 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -891.563625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.563625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.763625 (E_RNA) where: Base-Base interactions energy: -508.984 where: short stacking energy: -216.348 Base-Backbone interact. energy: 3.197 local terms energy: -257.976842 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -36.255 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -736.603630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.603630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.803630 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -159.278 Base-Backbone interact. energy: 2.453 local terms energy: -254.760318 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -717.879583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679583 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -172.651 Base-Backbone interact. energy: 1.530 local terms energy: -244.273502 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -33.207 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: 101 Temperature: 0.900000 Total energy: -1387.051689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.051689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.851689 (E_RNA) where: Base-Base interactions energy: -883.992 where: short stacking energy: -342.265 Base-Backbone interact. energy: -1.668 local terms energy: -377.191322 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -96.277 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1365.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.629972 (E_RNA) where: Base-Base interactions energy: -874.311 where: short stacking energy: -358.892 Base-Backbone interact. energy: 0.216 local terms energy: -363.535119 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -70.808 flat angles C4'-P-C4' energy: -79.361 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1311.803488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.803488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.203488 (E_RNA) where: Base-Base interactions energy: -834.248 where: short stacking energy: -362.861 Base-Backbone interact. energy: -1.455 local terms energy: -364.499979 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -97.696 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1248.321672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.321672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.921672 (E_RNA) where: Base-Base interactions energy: -774.828 where: short stacking energy: -321.451 Base-Backbone interact. energy: -0.311 local terms energy: -350.782998 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -79.885 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1161.522287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.522287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.322287 (E_RNA) where: Base-Base interactions energy: -723.783 where: short stacking energy: -299.950 Base-Backbone interact. energy: -0.410 local terms energy: -313.128896 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1021.045592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.045592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.845592 (E_RNA) where: Base-Base interactions energy: -605.015 where: short stacking energy: -281.835 Base-Backbone interact. energy: -2.076 local terms energy: -298.754624 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -76.172 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -971.093364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.093364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.493364 (E_RNA) where: Base-Base interactions energy: -557.238 where: short stacking energy: -267.186 Base-Backbone interact. energy: 0.714 local terms energy: -302.969608 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -860.233998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.233998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.633998 (E_RNA) where: Base-Base interactions energy: -468.648 where: short stacking energy: -214.008 Base-Backbone interact. energy: -2.657 local terms energy: -259.329364 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -746.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.685293 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -186.313 Base-Backbone interact. energy: -1.803 local terms energy: -241.625070 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -764.280668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.280668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.080668 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -191.670 Base-Backbone interact. energy: 0.614 local terms energy: -264.563413 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -44.767 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1410.111839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.111839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.711839 (E_RNA) where: Base-Base interactions energy: -891.710 where: short stacking energy: -359.409 Base-Backbone interact. energy: -4.292 local terms energy: -391.710019 where: bonds (distance) C4'-P energy: -73.464 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -60.275 tors. eta vs tors. theta energy: -98.962 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1345.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.725634 (E_RNA) where: Base-Base interactions energy: -835.900 where: short stacking energy: -336.636 Base-Backbone interact. energy: -1.445 local terms energy: -380.380400 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -95.578 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1298.058306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.058306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.858306 (E_RNA) where: Base-Base interactions energy: -818.102 where: short stacking energy: -332.614 Base-Backbone interact. energy: -1.239 local terms energy: -363.517277 where: bonds (distance) C4'-P energy: -67.747 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -95.082 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1226.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.673451 (E_RNA) where: Base-Base interactions energy: -766.386 where: short stacking energy: -297.116 Base-Backbone interact. energy: -2.566 local terms energy: -329.721871 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -68.014 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1155.484560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.484560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.884560 (E_RNA) where: Base-Base interactions energy: -721.048 where: short stacking energy: -298.319 Base-Backbone interact. energy: 3.725 local terms energy: -308.561500 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -71.144 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1047.594358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.594358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.394358 (E_RNA) where: Base-Base interactions energy: -616.204 where: short stacking energy: -279.947 Base-Backbone interact. energy: 1.643 local terms energy: -317.833366 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -83.139 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -951.899250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.899250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.099250 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -223.099 Base-Backbone interact. energy: 0.434 local terms energy: -311.187328 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -839.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.103971 (E_RNA) where: Base-Base interactions energy: -460.465 where: short stacking energy: -198.100 Base-Backbone interact. energy: -0.704 local terms energy: -255.934722 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -744.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298139 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -165.523 Base-Backbone interact. energy: 0.554 local terms energy: -245.993338 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -21.417 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -737.843528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.843528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.043528 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -189.425 Base-Backbone interact. energy: 1.357 local terms energy: -230.213674 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1431.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.549050 (E_RNA) where: Base-Base interactions energy: -917.921 where: short stacking energy: -346.572 Base-Backbone interact. energy: -1.561 local terms energy: -388.066411 where: bonds (distance) C4'-P energy: -80.001 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -97.637 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1365.613705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.613705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.613705 (E_RNA) where: Base-Base interactions energy: -870.685 where: short stacking energy: -349.158 Base-Backbone interact. energy: -1.552 local terms energy: -367.375773 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -86.050 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -95.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1289.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.371022 (E_RNA) where: Base-Base interactions energy: -804.907 where: short stacking energy: -347.131 Base-Backbone interact. energy: 1.287 local terms energy: -372.750634 where: bonds (distance) C4'-P energy: -62.801 bonds (distance) P-C4' energy: -75.113 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -92.430 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1203.227663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.227663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.427663 (E_RNA) where: Base-Base interactions energy: -728.203 where: short stacking energy: -289.213 Base-Backbone interact. energy: -4.096 local terms energy: -343.129214 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -81.189 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1160.937704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.937704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.537704 (E_RNA) where: Base-Base interactions energy: -733.990 where: short stacking energy: -302.913 Base-Backbone interact. energy: 0.046 local terms energy: -304.593683 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1017.785444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.785444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.385444 (E_RNA) where: Base-Base interactions energy: -590.529 where: short stacking energy: -271.273 Base-Backbone interact. energy: 3.512 local terms energy: -317.368926 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -47.877 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -920.416709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.416709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.016709 (E_RNA) where: Base-Base interactions energy: -502.781 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.944 local terms energy: -303.291664 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -76.523 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -796.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.625757 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -189.470 Base-Backbone interact. energy: 0.580 local terms energy: -240.496287 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -27.717 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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -750.955419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.955419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.755419 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -194.998 Base-Backbone interact. energy: 1.472 local terms energy: -240.777488 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -38.803 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -736.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.750589 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -195.619 Base-Backbone interact. energy: 5.384 local terms energy: -238.417706 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -35.266 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1393.012188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.012188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.612188 (E_RNA) where: Base-Base interactions energy: -883.975 where: short stacking energy: -340.262 Base-Backbone interact. energy: -2.415 local terms energy: -384.222458 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -82.631 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -93.746 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1346.366933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.366933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.366933 (E_RNA) where: Base-Base interactions energy: -853.851 where: short stacking energy: -346.926 Base-Backbone interact. energy: -2.552 local terms energy: -363.963606 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1299.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.076498 (E_RNA) where: Base-Base interactions energy: -820.952 where: short stacking energy: -330.704 Base-Backbone interact. energy: -0.583 local terms energy: -362.541201 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -93.359 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1228.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.254150 (E_RNA) where: Base-Base interactions energy: -760.324 where: short stacking energy: -315.919 Base-Backbone interact. energy: -2.057 local terms energy: -341.873205 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -85.843 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1181.441488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.641488 (E_RNA) where: Base-Base interactions energy: -712.816 where: short stacking energy: -302.064 Base-Backbone interact. energy: 0.346 local terms energy: -341.172039 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -83.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1021.246804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.246804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.846804 (E_RNA) where: Base-Base interactions energy: -590.875 where: short stacking energy: -257.692 Base-Backbone interact. energy: -1.310 local terms energy: -315.661846 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -963.498156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.498156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.298156 (E_RNA) where: Base-Base interactions energy: -573.007 where: short stacking energy: -253.468 Base-Backbone interact. energy: -1.591 local terms energy: -273.700421 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -827.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.102744 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -213.471 Base-Backbone interact. energy: -1.287 local terms energy: -255.029016 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -42.128 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -759.916700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.916700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.316700 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -213.687 Base-Backbone interact. energy: -0.280 local terms energy: -237.178788 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -42.455 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -730.912939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.912939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.312939 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -192.548 Base-Backbone interact. energy: 2.793 local terms energy: -239.867894 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -31.735 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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1397.548621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.548621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.548621 (E_RNA) where: Base-Base interactions energy: -900.391 where: short stacking energy: -353.715 Base-Backbone interact. energy: -5.092 local terms energy: -366.066258 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -54.501 tors. eta vs tors. theta energy: -99.550 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1375.973090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.973090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.773090 (E_RNA) where: Base-Base interactions energy: -869.193 where: short stacking energy: -381.685 Base-Backbone interact. energy: -2.053 local terms energy: -380.526733 where: bonds (distance) C4'-P energy: -79.151 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -102.187 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1304.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.293641 (E_RNA) where: Base-Base interactions energy: -821.279 where: short stacking energy: -338.388 Base-Backbone interact. energy: 0.542 local terms energy: -370.556530 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -84.698 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -98.763 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: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1265.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.230025 (E_RNA) where: Base-Base interactions energy: -793.474 where: short stacking energy: -336.525 Base-Backbone interact. energy: -2.537 local terms energy: -341.219826 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1147.370499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.370499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.370499 (E_RNA) where: Base-Base interactions energy: -699.732 where: short stacking energy: -276.212 Base-Backbone interact. energy: -1.319 local terms energy: -320.319631 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -70.223 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1053.196497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.196497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.596497 (E_RNA) where: Base-Base interactions energy: -617.904 where: short stacking energy: -290.955 Base-Backbone interact. energy: -1.549 local terms energy: -322.143526 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -71.758 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -72.653 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -977.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.324045 (E_RNA) where: Base-Base interactions energy: -545.376 where: short stacking energy: -249.147 Base-Backbone interact. energy: -0.780 local terms energy: -321.168334 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -784.555435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.555435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.355435 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -220.607 Base-Backbone interact. energy: 4.426 local terms energy: -236.046247 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.062 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -798.391458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.391458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.791458 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -171.832 Base-Backbone interact. energy: 1.340 local terms energy: -270.496669 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -25.925 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -726.673655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.673655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.073655 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -159.808 Base-Backbone interact. energy: -1.694 local terms energy: -222.049324 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -21.665 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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1399.408045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.408045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.808045 (E_RNA) where: Base-Base interactions energy: -876.572 where: short stacking energy: -348.884 Base-Backbone interact. energy: -2.803 local terms energy: -390.433347 where: bonds (distance) C4'-P energy: -75.520 bonds (distance) P-C4' energy: -77.218 flat angles C4'-P-C4' energy: -88.185 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -100.594 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1378.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.918817 (E_RNA) where: Base-Base interactions energy: -891.955 where: short stacking energy: -336.589 Base-Backbone interact. energy: -3.850 local terms energy: -362.114108 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -80.056 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -97.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1292.595009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.395009 (E_RNA) where: Base-Base interactions energy: -816.050 where: short stacking energy: -343.299 Base-Backbone interact. energy: 0.634 local terms energy: -361.978876 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -80.228 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -96.010 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1217.813261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.813261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.813261 (E_RNA) where: Base-Base interactions energy: -765.819 where: short stacking energy: -302.793 Base-Backbone interact. energy: -2.202 local terms energy: -323.792602 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -79.078 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1172.082951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.082951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.682951 (E_RNA) where: Base-Base interactions energy: -713.734 where: short stacking energy: -307.404 Base-Backbone interact. energy: -2.640 local terms energy: -333.308687 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -65.816 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1088.326964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.526964 (E_RNA) where: Base-Base interactions energy: -667.195 where: short stacking energy: -278.092 Base-Backbone interact. energy: 1.463 local terms energy: -312.794295 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -960.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.709390 (E_RNA) where: Base-Base interactions energy: -563.278 where: short stacking energy: -249.753 Base-Backbone interact. energy: -0.069 local terms energy: -285.362570 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -71.472 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -783.739500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.739500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.339500 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -197.279 Base-Backbone interact. energy: -0.498 local terms energy: -264.651411 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -795.252783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.252783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.652783 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -179.441 Base-Backbone interact. energy: 0.593 local terms energy: -243.079207 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -752.950764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.950764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.950764 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -187.550 Base-Backbone interact. energy: 2.712 local terms energy: -231.807052 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -31.608 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1383.550687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.550687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.950687 (E_RNA) where: Base-Base interactions energy: -887.785 where: short stacking energy: -365.428 Base-Backbone interact. energy: 0.312 local terms energy: -366.477935 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -80.451 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -101.769 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1373.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.662965 (E_RNA) where: Base-Base interactions energy: -869.182 where: short stacking energy: -345.853 Base-Backbone interact. energy: -3.196 local terms energy: -378.284910 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -74.641 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -60.940 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1305.081051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.881051 (E_RNA) where: Base-Base interactions energy: -816.342 where: short stacking energy: -346.978 Base-Backbone interact. energy: -1.072 local terms energy: -372.467542 where: bonds (distance) C4'-P energy: -68.909 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -96.362 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1196.758441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.758441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.958441 (E_RNA) where: Base-Base interactions energy: -730.477 where: short stacking energy: -312.440 Base-Backbone interact. energy: -2.326 local terms energy: -336.155610 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -74.153 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1160.471241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.471241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.671241 (E_RNA) where: Base-Base interactions energy: -680.748 where: short stacking energy: -286.222 Base-Backbone interact. energy: -0.220 local terms energy: -351.703087 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1144.544560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.544560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.744560 (E_RNA) where: Base-Base interactions energy: -694.767 where: short stacking energy: -287.169 Base-Backbone interact. energy: -1.525 local terms energy: -329.452328 where: bonds (distance) C4'-P energy: -71.320 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -79.882 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -949.831366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.831366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.431366 (E_RNA) where: Base-Base interactions energy: -533.331 where: short stacking energy: -229.555 Base-Backbone interact. energy: -1.188 local terms energy: -301.912033 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -67.591 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -874.861075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.861075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.461075 (E_RNA) where: Base-Base interactions energy: -475.097 where: short stacking energy: -208.480 Base-Backbone interact. energy: 2.221 local terms energy: -279.584761 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -47.120 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -792.480951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.480951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.080951 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -210.152 Base-Backbone interact. energy: -1.431 local terms energy: -235.643281 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -35.448 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -746.062879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.662879 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -183.736 Base-Backbone interact. energy: 2.394 local terms energy: -264.486739 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1375.345396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.345396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.545396 (E_RNA) where: Base-Base interactions energy: -870.610 where: short stacking energy: -354.833 Base-Backbone interact. energy: -2.812 local terms energy: -383.123596 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -97.878 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1360.895736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.895736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.095736 (E_RNA) where: Base-Base interactions energy: -872.051 where: short stacking energy: -342.727 Base-Backbone interact. energy: -1.058 local terms energy: -368.986686 where: bonds (distance) C4'-P energy: -80.033 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -72.938 flat angles P-C4'-P energy: -56.566 tors. eta vs tors. theta energy: -93.208 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1290.057633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.057633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.857633 (E_RNA) where: Base-Base interactions energy: -822.616 where: short stacking energy: -344.987 Base-Backbone interact. energy: -2.794 local terms energy: -349.447669 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -98.496 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1232.510340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.510340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.110340 (E_RNA) where: Base-Base interactions energy: -770.761 where: short stacking energy: -331.013 Base-Backbone interact. energy: 0.631 local terms energy: -339.980552 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1174.182014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.182014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.782014 (E_RNA) where: Base-Base interactions energy: -733.981 where: short stacking energy: -297.861 Base-Backbone interact. energy: 1.490 local terms energy: -328.291174 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -85.425 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1097.334146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.334146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.534146 (E_RNA) where: Base-Base interactions energy: -663.871 where: short stacking energy: -276.623 Base-Backbone interact. energy: 7.135 local terms energy: -312.797790 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -936.693579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.293579 (E_RNA) where: Base-Base interactions energy: -540.564 where: short stacking energy: -261.694 Base-Backbone interact. energy: 2.933 local terms energy: -285.662303 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -923.996719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.996719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.596719 (E_RNA) where: Base-Base interactions energy: -531.916 where: short stacking energy: -226.024 Base-Backbone interact. energy: -0.602 local terms energy: -269.079209 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -809.383067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.383067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.583067 (E_RNA) where: Base-Base interactions energy: -448.106 where: short stacking energy: -197.584 Base-Backbone interact. energy: -2.719 local terms energy: -248.758525 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -64.576 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -736.257081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657081 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.378 local terms energy: -241.605393 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -31.880 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1361.525334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.525334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.725334 (E_RNA) where: Base-Base interactions energy: -858.786 where: short stacking energy: -340.997 Base-Backbone interact. energy: -2.130 local terms energy: -372.809483 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -82.240 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -85.225 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1363.637264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.637264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.237264 (E_RNA) where: Base-Base interactions energy: -867.903 where: short stacking energy: -345.192 Base-Backbone interact. energy: -1.224 local terms energy: -372.109973 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1294.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.508111 (E_RNA) where: Base-Base interactions energy: -824.644 where: short stacking energy: -348.838 Base-Backbone interact. energy: -1.942 local terms energy: -352.921754 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -75.226 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -96.519 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1224.351362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.351362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.551362 (E_RNA) where: Base-Base interactions energy: -719.871 where: short stacking energy: -307.256 Base-Backbone interact. energy: 1.474 local terms energy: -378.154515 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -82.767 flat angles P-C4'-P energy: -65.273 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1200.862937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.862937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.462937 (E_RNA) where: Base-Base interactions energy: -748.043 where: short stacking energy: -317.303 Base-Backbone interact. energy: -0.935 local terms energy: -338.485126 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -93.298 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1116.518010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.518010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.918010 (E_RNA) where: Base-Base interactions energy: -693.771 where: short stacking energy: -283.168 Base-Backbone interact. energy: 6.112 local terms energy: -299.258763 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -953.800552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.800552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.200552 (E_RNA) where: Base-Base interactions energy: -544.926 where: short stacking energy: -255.811 Base-Backbone interact. energy: 3.006 local terms energy: -300.281268 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -905.396071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.396071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.196071 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -212.042 Base-Backbone interact. energy: -1.223 local terms energy: -276.844554 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -752.700555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.700555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.100555 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.050 local terms energy: -260.991362 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -28.025 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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -736.611430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.611430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.011430 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.467 local terms energy: -266.106459 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -34.772 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1395.943140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.943140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.743140 (E_RNA) where: Base-Base interactions energy: -891.777 where: short stacking energy: -347.875 Base-Backbone interact. energy: -2.255 local terms energy: -377.711035 where: bonds (distance) C4'-P energy: -70.421 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -96.065 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1332.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.778026 (E_RNA) where: Base-Base interactions energy: -825.831 where: short stacking energy: -343.975 Base-Backbone interact. energy: -1.129 local terms energy: -379.818212 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -86.662 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -99.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1287.219065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.219065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.019065 (E_RNA) where: Base-Base interactions energy: -806.847 where: short stacking energy: -344.060 Base-Backbone interact. energy: -0.259 local terms energy: -364.912566 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -83.116 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -94.113 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1215.288997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.288997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.288997 (E_RNA) where: Base-Base interactions energy: -737.469 where: short stacking energy: -316.692 Base-Backbone interact. energy: -1.533 local terms energy: -359.286438 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -69.807 flat angles C4'-P-C4' energy: -80.979 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -93.362 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1193.151187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.151187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.551187 (E_RNA) where: Base-Base interactions energy: -736.048 where: short stacking energy: -329.670 Base-Backbone interact. energy: -1.357 local terms energy: -344.146070 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -97.162 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1088.111745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.111745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.711745 (E_RNA) where: Base-Base interactions energy: -656.086 where: short stacking energy: -263.175 Base-Backbone interact. energy: 1.842 local terms energy: -311.467937 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -67.817 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -942.373154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.373154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.973154 (E_RNA) where: Base-Base interactions energy: -521.684 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.494 local terms energy: -306.794412 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -927.123483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.123483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.323483 (E_RNA) where: Base-Base interactions energy: -530.830 where: short stacking energy: -241.690 Base-Backbone interact. energy: 6.157 local terms energy: -274.650990 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -756.274988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.274988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.074988 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -192.539 Base-Backbone interact. energy: -1.748 local terms energy: -233.321249 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -716.665902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.665902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865902 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.043 local terms energy: -224.245877 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1389.641023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.641023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.041023 (E_RNA) where: Base-Base interactions energy: -884.843 where: short stacking energy: -341.157 Base-Backbone interact. energy: -4.256 local terms energy: -379.942108 where: bonds (distance) C4'-P energy: -72.412 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -94.793 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1346.238469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.238469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.438469 (E_RNA) where: Base-Base interactions energy: -838.123 where: short stacking energy: -346.562 Base-Backbone interact. energy: 0.359 local terms energy: -380.674877 where: bonds (distance) C4'-P energy: -74.415 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -102.594 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1287.982910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.982910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.782910 (E_RNA) where: Base-Base interactions energy: -817.022 where: short stacking energy: -337.094 Base-Backbone interact. energy: -0.810 local terms energy: -354.950183 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -94.187 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1233.427858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.027858 (E_RNA) where: Base-Base interactions energy: -738.266 where: short stacking energy: -322.855 Base-Backbone interact. energy: -0.393 local terms energy: -381.368824 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -61.014 tors. eta vs tors. theta energy: -98.245 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1155.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.107788 (E_RNA) where: Base-Base interactions energy: -720.463 where: short stacking energy: -297.917 Base-Backbone interact. energy: -0.241 local terms energy: -308.403460 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -82.874 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1103.236925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.236925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.236925 (E_RNA) where: Base-Base interactions energy: -658.379 where: short stacking energy: -291.937 Base-Backbone interact. energy: 1.621 local terms energy: -320.477973 where: bonds (distance) C4'-P energy: -63.210 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -920.456741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.456741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.656741 (E_RNA) where: Base-Base interactions energy: -526.025 where: short stacking energy: -234.633 Base-Backbone interact. energy: -1.490 local terms energy: -283.141834 where: bonds (distance) C4'-P energy: -66.710 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -885.162565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.162565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.362565 (E_RNA) where: Base-Base interactions energy: -494.512 where: short stacking energy: -217.704 Base-Backbone interact. energy: -1.008 local terms energy: -261.842852 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -734.187416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.187416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.787416 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -179.046 Base-Backbone interact. energy: -0.966 local terms energy: -243.876989 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -732.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.634440 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -154.272 Base-Backbone interact. energy: -1.073 local terms energy: -257.481978 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1375.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.437229 (E_RNA) where: Base-Base interactions energy: -882.324 where: short stacking energy: -354.082 Base-Backbone interact. energy: -1.027 local terms energy: -362.086340 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -74.587 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -94.382 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1356.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.708269 (E_RNA) where: Base-Base interactions energy: -856.491 where: short stacking energy: -332.970 Base-Backbone interact. energy: -2.658 local terms energy: -374.559936 where: bonds (distance) C4'-P energy: -67.772 bonds (distance) P-C4' energy: -75.013 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -54.902 tors. eta vs tors. theta energy: -98.194 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1286.091792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.091792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.891792 (E_RNA) where: Base-Base interactions energy: -813.172 where: short stacking energy: -336.318 Base-Backbone interact. energy: -0.189 local terms energy: -357.530756 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -71.044 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -90.781 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1216.053844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.053844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.853844 (E_RNA) where: Base-Base interactions energy: -761.265 where: short stacking energy: -328.790 Base-Backbone interact. energy: -2.477 local terms energy: -337.111941 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -91.444 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1179.215577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.215577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.015577 (E_RNA) where: Base-Base interactions energy: -726.844 where: short stacking energy: -283.026 Base-Backbone interact. energy: 0.813 local terms energy: -328.984503 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -72.047 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1085.651867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.651867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.051867 (E_RNA) where: Base-Base interactions energy: -639.357 where: short stacking energy: -264.815 Base-Backbone interact. energy: 0.953 local terms energy: -317.648033 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -975.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.298602 (E_RNA) where: Base-Base interactions energy: -531.842 where: short stacking energy: -231.235 Base-Backbone interact. energy: 0.705 local terms energy: -318.162168 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -57.847 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -884.878972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.878972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.078972 (E_RNA) where: Base-Base interactions energy: -501.415 where: short stacking energy: -227.500 Base-Backbone interact. energy: 3.038 local terms energy: -276.701559 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -784.355337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.955337 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.914 local terms energy: -253.615484 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -39.140 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -718.630149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430149 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -179.361 Base-Backbone interact. energy: -0.253 local terms energy: -229.670457 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -20.683 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1377.829840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.829840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.029840 (E_RNA) where: Base-Base interactions energy: -867.455 where: short stacking energy: -363.994 Base-Backbone interact. energy: -1.883 local terms energy: -380.691847 where: bonds (distance) C4'-P energy: -69.753 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -102.978 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1355.985359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.985359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.585359 (E_RNA) where: Base-Base interactions energy: -876.290 where: short stacking energy: -358.880 Base-Backbone interact. energy: -2.561 local terms energy: -354.735096 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1314.768560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.768560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.568560 (E_RNA) where: Base-Base interactions energy: -851.256 where: short stacking energy: -344.108 Base-Backbone interact. energy: -1.574 local terms energy: -346.738620 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -98.079 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1249.768984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.768984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.568984 (E_RNA) where: Base-Base interactions energy: -773.843 where: short stacking energy: -324.762 Base-Backbone interact. energy: -0.550 local terms energy: -351.175862 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -94.828 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: 113 Temperature: 1.100000 Total energy: -1201.032311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.032311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.632311 (E_RNA) where: Base-Base interactions energy: -725.880 where: short stacking energy: -319.027 Base-Backbone interact. energy: 0.209 local terms energy: -361.960738 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -77.933 flat angles C4'-P-C4' energy: -75.053 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -95.506 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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1161.356589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.356589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.356589 (E_RNA) where: Base-Base interactions energy: -706.397 where: short stacking energy: -303.097 Base-Backbone interact. energy: 0.990 local terms energy: -329.949402 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -81.809 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -989.510598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.510598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.510598 (E_RNA) where: Base-Base interactions energy: -582.122 where: short stacking energy: -260.171 Base-Backbone interact. energy: -0.865 local terms energy: -289.523563 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -903.400196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.400196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.000196 (E_RNA) where: Base-Base interactions energy: -515.897 where: short stacking energy: -221.811 Base-Backbone interact. energy: -0.603 local terms energy: -273.500408 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -764.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.752980 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.659 local terms energy: -256.644154 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -31.842 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -716.822831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.822831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622831 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -169.932 Base-Backbone interact. energy: 2.109 local terms energy: -225.399299 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -21.582 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1356.240664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.240664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.240664 (E_RNA) where: Base-Base interactions energy: -847.686 where: short stacking energy: -348.304 Base-Backbone interact. energy: -0.658 local terms energy: -381.895953 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -76.790 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -101.077 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1353.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.838386 (E_RNA) where: Base-Base interactions energy: -852.715 where: short stacking energy: -339.678 Base-Backbone interact. energy: -3.848 local terms energy: -372.274880 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -74.134 flat angles C4'-P-C4' energy: -85.058 flat angles P-C4'-P energy: -55.184 tors. eta vs tors. theta energy: -89.695 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1302.339796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.339796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.939796 (E_RNA) where: Base-Base interactions energy: -826.292 where: short stacking energy: -343.626 Base-Backbone interact. energy: -1.656 local terms energy: -360.991154 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -77.307 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -96.958 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1233.977299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.977299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.377299 (E_RNA) where: Base-Base interactions energy: -761.324 where: short stacking energy: -298.256 Base-Backbone interact. energy: -2.029 local terms energy: -350.025006 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -92.418 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1177.833926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.833926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.233926 (E_RNA) where: Base-Base interactions energy: -709.865 where: short stacking energy: -295.220 Base-Backbone interact. energy: -1.052 local terms energy: -337.316296 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -78.548 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1148.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.407659 (E_RNA) where: Base-Base interactions energy: -678.569 where: short stacking energy: -297.964 Base-Backbone interact. energy: -1.150 local terms energy: -355.688265 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -80.198 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -937.056753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.056753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.656753 (E_RNA) where: Base-Base interactions energy: -521.772 where: short stacking energy: -222.183 Base-Backbone interact. energy: -2.447 local terms energy: -299.437817 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -921.081171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.281171 (E_RNA) where: Base-Base interactions energy: -516.828 where: short stacking energy: -216.686 Base-Backbone interact. energy: -3.002 local terms energy: -273.451267 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -773.128771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.128771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328771 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -197.652 Base-Backbone interact. energy: -1.064 local terms energy: -241.822773 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -714.160997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.160997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760997 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -163.741 Base-Backbone interact. energy: 3.249 local terms energy: -239.706051 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1358.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.311057 (E_RNA) where: Base-Base interactions energy: -845.249 where: short stacking energy: -347.812 Base-Backbone interact. energy: -1.665 local terms energy: -382.396405 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -98.802 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1331.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.069620 (E_RNA) where: Base-Base interactions energy: -858.787 where: short stacking energy: -353.683 Base-Backbone interact. energy: -1.065 local terms energy: -356.217814 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -96.174 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1313.368429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.368429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.768429 (E_RNA) where: Base-Base interactions energy: -830.595 where: short stacking energy: -316.359 Base-Backbone interact. energy: -3.370 local terms energy: -358.802488 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -93.226 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1260.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.983723 (E_RNA) where: Base-Base interactions energy: -761.395 where: short stacking energy: -319.233 Base-Backbone interact. energy: -2.161 local terms energy: -369.427035 where: bonds (distance) C4'-P energy: -65.365 bonds (distance) P-C4' energy: -76.946 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1163.883934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.883934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.283934 (E_RNA) where: Base-Base interactions energy: -716.067 where: short stacking energy: -297.950 Base-Backbone interact. energy: 2.341 local terms energy: -320.558297 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1133.944672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.944672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.544672 (E_RNA) where: Base-Base interactions energy: -690.436 where: short stacking energy: -301.862 Base-Backbone interact. energy: 0.606 local terms energy: -330.714871 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -93.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -931.526898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.326898 (E_RNA) where: Base-Base interactions energy: -532.690 where: short stacking energy: -227.778 Base-Backbone interact. energy: -0.324 local terms energy: -283.312957 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -69.353 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -875.626982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.626982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.026982 (E_RNA) where: Base-Base interactions energy: -508.867 where: short stacking energy: -231.798 Base-Backbone interact. energy: -2.350 local terms energy: -234.809294 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -758.032920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.832920 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -176.979 Base-Backbone interact. energy: 0.834 local terms energy: -230.534403 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -66.785 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -719.802194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202194 (E_RNA) where: Base-Base interactions energy: -355.662 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.346 local terms energy: -252.194212 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -30.879 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1358.829178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.829178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.829178 (E_RNA) where: Base-Base interactions energy: -856.585 where: short stacking energy: -344.263 Base-Backbone interact. energy: -1.978 local terms energy: -374.266770 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1360.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.897829 (E_RNA) where: Base-Base interactions energy: -869.226 where: short stacking energy: -353.323 Base-Backbone interact. energy: -1.532 local terms energy: -376.139920 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -102.875 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1312.644653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.644653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.644653 (E_RNA) where: Base-Base interactions energy: -847.832 where: short stacking energy: -343.956 Base-Backbone interact. energy: -2.201 local terms energy: -345.611011 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -91.078 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1213.394766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.394766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.194766 (E_RNA) where: Base-Base interactions energy: -755.685 where: short stacking energy: -310.979 Base-Backbone interact. energy: -1.160 local terms energy: -332.350567 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -88.983 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1180.742132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.742132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.342132 (E_RNA) where: Base-Base interactions energy: -725.177 where: short stacking energy: -308.536 Base-Backbone interact. energy: 0.663 local terms energy: -333.828012 where: bonds (distance) C4'-P energy: -67.516 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1129.384464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.184464 (E_RNA) where: Base-Base interactions energy: -682.352 where: short stacking energy: -309.301 Base-Backbone interact. energy: -1.594 local terms energy: -330.238771 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -87.125 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -929.661331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.661331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.461331 (E_RNA) where: Base-Base interactions energy: -526.474 where: short stacking energy: -235.912 Base-Backbone interact. energy: 1.354 local terms energy: -289.340945 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -846.186630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.186630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186630 (E_RNA) where: Base-Base interactions energy: -447.420 where: short stacking energy: -187.793 Base-Backbone interact. energy: -2.259 local terms energy: -270.507734 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -41.275 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -763.849176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.849176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.049176 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -187.237 Base-Backbone interact. energy: 1.760 local terms energy: -257.191562 where: bonds (distance) C4'-P energy: -70.580 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -717.226956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.226956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026956 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -177.404 Base-Backbone interact. energy: 0.026 local terms energy: -237.762781 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -25.565 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1387.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.300715 (E_RNA) where: Base-Base interactions energy: -869.378 where: short stacking energy: -358.830 Base-Backbone interact. energy: -2.524 local terms energy: -386.399230 where: bonds (distance) C4'-P energy: -81.028 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -99.708 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1369.642393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.642393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.042393 (E_RNA) where: Base-Base interactions energy: -875.140 where: short stacking energy: -362.506 Base-Backbone interact. energy: -0.713 local terms energy: -382.189245 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -73.091 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -104.723 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1316.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.153893 (E_RNA) where: Base-Base interactions energy: -820.175 where: short stacking energy: -332.120 Base-Backbone interact. energy: -1.949 local terms energy: -379.029253 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -80.035 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -91.451 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1222.596410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.996410 (E_RNA) where: Base-Base interactions energy: -755.774 where: short stacking energy: -336.546 Base-Backbone interact. energy: 1.366 local terms energy: -338.587709 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -89.946 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1149.607731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.607731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.407731 (E_RNA) where: Base-Base interactions energy: -702.815 where: short stacking energy: -298.183 Base-Backbone interact. energy: 0.413 local terms energy: -323.005992 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1143.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.398357 (E_RNA) where: Base-Base interactions energy: -706.408 where: short stacking energy: -299.370 Base-Backbone interact. energy: -1.784 local terms energy: -325.206993 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -916.177734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.177734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.977734 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -242.028 Base-Backbone interact. energy: -1.973 local terms energy: -279.690221 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -859.305973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.305973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.505973 (E_RNA) where: Base-Base interactions energy: -477.597 where: short stacking energy: -203.213 Base-Backbone interact. energy: -0.760 local terms energy: -262.148354 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -66.712 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -746.305092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.305092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.905092 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -187.124 Base-Backbone interact. energy: -0.631 local terms energy: -257.478263 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -38.190 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -736.756660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.756660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.356660 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.804 local terms energy: -242.671289 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1380.985536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.985536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.385536 (E_RNA) where: Base-Base interactions energy: -869.637 where: short stacking energy: -364.118 Base-Backbone interact. energy: -1.192 local terms energy: -380.555807 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -80.208 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -102.074 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1343.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.672321 (E_RNA) where: Base-Base interactions energy: -852.789 where: short stacking energy: -377.739 Base-Backbone interact. energy: 0.152 local terms energy: -379.035723 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -72.047 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -109.233 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1231.680541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.680541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.480541 (E_RNA) where: Base-Base interactions energy: -741.432 where: short stacking energy: -322.470 Base-Backbone interact. energy: 3.250 local terms energy: -369.298046 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -80.199 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -84.515 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1312.158764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.158764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.158764 (E_RNA) where: Base-Base interactions energy: -825.752 where: short stacking energy: -325.742 Base-Backbone interact. energy: -2.841 local terms energy: -357.565976 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -90.324 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1147.942909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.942909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.142909 (E_RNA) where: Base-Base interactions energy: -694.524 where: short stacking energy: -292.864 Base-Backbone interact. energy: -2.155 local terms energy: -323.464287 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1164.631941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.631941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.431941 (E_RNA) where: Base-Base interactions energy: -716.575 where: short stacking energy: -315.579 Base-Backbone interact. energy: -0.827 local terms energy: -332.030129 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -85.934 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -938.850952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.850952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.450952 (E_RNA) where: Base-Base interactions energy: -527.998 where: short stacking energy: -235.202 Base-Backbone interact. energy: 1.508 local terms energy: -298.960220 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -77.790 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -926.334093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.334093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.534093 (E_RNA) where: Base-Base interactions energy: -515.608 where: short stacking energy: -222.991 Base-Backbone interact. energy: -0.843 local terms energy: -291.083148 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -69.024 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -766.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.793945 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -177.730 Base-Backbone interact. energy: -0.530 local terms energy: -271.272601 where: bonds (distance) C4'-P energy: -65.685 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -26.979 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -735.901247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.901247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.501247 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -178.401 Base-Backbone interact. energy: 0.142 local terms energy: -249.776789 where: bonds (distance) C4'-P energy: -66.971 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1373.282827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.282827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.282827 (E_RNA) where: Base-Base interactions energy: -861.366 where: short stacking energy: -356.022 Base-Backbone interact. energy: -1.686 local terms energy: -384.230756 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -104.280 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1342.802279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.802279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.402279 (E_RNA) where: Base-Base interactions energy: -839.203 where: short stacking energy: -348.764 Base-Backbone interact. energy: -0.825 local terms energy: -389.374411 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -80.656 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -106.206 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1220.701191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.701191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.701191 (E_RNA) where: Base-Base interactions energy: -755.251 where: short stacking energy: -307.450 Base-Backbone interact. energy: 5.754 local terms energy: -345.204796 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -83.696 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -71.230 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1277.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.730412 (E_RNA) where: Base-Base interactions energy: -800.733 where: short stacking energy: -310.623 Base-Backbone interact. energy: -3.123 local terms energy: -350.874093 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -83.883 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1175.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.650664 (E_RNA) where: Base-Base interactions energy: -707.269 where: short stacking energy: -295.157 Base-Backbone interact. energy: -0.927 local terms energy: -339.454828 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1196.559955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.559955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.959955 (E_RNA) where: Base-Base interactions energy: -746.991 where: short stacking energy: -302.455 Base-Backbone interact. energy: -2.232 local terms energy: -335.736904 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -88.583 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -975.524513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.924513 (E_RNA) where: Base-Base interactions energy: -558.225 where: short stacking energy: -244.789 Base-Backbone interact. energy: -0.419 local terms energy: -305.280111 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -903.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.941559 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -204.480 Base-Backbone interact. energy: -1.617 local terms energy: -266.630137 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -64.072 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -43.013 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -742.518856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.518856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.918856 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -178.586 Base-Backbone interact. energy: 1.418 local terms energy: -244.174418 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -40.111 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -762.321440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.321440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721440 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -187.459 Base-Backbone interact. energy: 11.065 local terms energy: -262.001155 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1382.110762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.110762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.510762 (E_RNA) where: Base-Base interactions energy: -877.302 where: short stacking energy: -379.508 Base-Backbone interact. energy: -0.663 local terms energy: -392.545895 where: bonds (distance) C4'-P energy: -77.673 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -106.679 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1363.289791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.289791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.289791 (E_RNA) where: Base-Base interactions energy: -865.693 where: short stacking energy: -356.646 Base-Backbone interact. energy: -2.151 local terms energy: -369.445835 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1292.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.084637 (E_RNA) where: Base-Base interactions energy: -807.682 where: short stacking energy: -325.818 Base-Backbone interact. energy: -2.562 local terms energy: -359.840537 where: bonds (distance) C4'-P energy: -72.251 bonds (distance) P-C4' energy: -75.549 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -89.315 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1230.024422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.024422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.424422 (E_RNA) where: Base-Base interactions energy: -753.049 where: short stacking energy: -320.381 Base-Backbone interact. energy: 0.432 local terms energy: -347.807025 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -84.211 flat angles P-C4'-P energy: -54.791 tors. eta vs tors. theta energy: -86.361 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1144.866178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.866178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.666178 (E_RNA) where: Base-Base interactions energy: -707.622 where: short stacking energy: -264.573 Base-Backbone interact. energy: -1.732 local terms energy: -311.311906 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -74.476 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1221.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.005970 (E_RNA) where: Base-Base interactions energy: -757.103 where: short stacking energy: -339.657 Base-Backbone interact. energy: -1.294 local terms energy: -351.608598 where: bonds (distance) C4'-P energy: -66.604 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -107.326 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: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -999.228020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.228020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.828020 (E_RNA) where: Base-Base interactions energy: -604.763 where: short stacking energy: -242.758 Base-Backbone interact. energy: 0.157 local terms energy: -281.222825 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -71.113 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -897.214921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.214921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.014921 (E_RNA) where: Base-Base interactions energy: -501.133 where: short stacking energy: -210.951 Base-Backbone interact. energy: -2.199 local terms energy: -269.683349 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -762.448614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.448614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.848614 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -179.428 Base-Backbone interact. energy: 0.421 local terms energy: -256.826984 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -25.736 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -732.616648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.616648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.016648 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -179.240 Base-Backbone interact. energy: 0.129 local terms energy: -225.781206 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -61.567 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1367.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.812072 (E_RNA) where: Base-Base interactions energy: -864.488 where: short stacking energy: -364.816 Base-Backbone interact. energy: -1.529 local terms energy: -385.794688 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -72.106 flat angles P-C4'-P energy: -59.705 tors. eta vs tors. theta energy: -100.188 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: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1368.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.360485 (E_RNA) where: Base-Base interactions energy: -867.387 where: short stacking energy: -359.131 Base-Backbone interact. energy: -3.130 local terms energy: -368.843683 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -91.992 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1292.297580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.297580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.297580 (E_RNA) where: Base-Base interactions energy: -816.990 where: short stacking energy: -320.989 Base-Backbone interact. energy: -1.566 local terms energy: -347.741324 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -78.811 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -87.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1163.397245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.397245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.997245 (E_RNA) where: Base-Base interactions energy: -720.305 where: short stacking energy: -315.289 Base-Backbone interact. energy: 0.149 local terms energy: -320.841377 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -62.632 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -82.727 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1169.764291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.764291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.764291 (E_RNA) where: Base-Base interactions energy: -715.242 where: short stacking energy: -290.214 Base-Backbone interact. energy: 0.471 local terms energy: -328.992967 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -75.854 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1214.552214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.552214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.352214 (E_RNA) where: Base-Base interactions energy: -734.468 where: short stacking energy: -331.567 Base-Backbone interact. energy: -0.795 local terms energy: -364.089468 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -100.041 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -976.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.657015 (E_RNA) where: Base-Base interactions energy: -597.287 where: short stacking energy: -250.316 Base-Backbone interact. energy: 7.950 local terms energy: -272.319980 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -890.266568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.266568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.866568 (E_RNA) where: Base-Base interactions energy: -517.294 where: short stacking energy: -239.409 Base-Backbone interact. energy: -0.999 local terms energy: -249.574422 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -40.749 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -755.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.094168 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -186.612 Base-Backbone interact. energy: -1.328 local terms energy: -233.123460 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -721.002180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.002180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.202180 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.942 local terms energy: -226.748501 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1395.580632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.580632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.380632 (E_RNA) where: Base-Base interactions energy: -898.557 where: short stacking energy: -380.848 Base-Backbone interact. energy: 0.594 local terms energy: -382.418054 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -80.798 flat angles C4'-P-C4' energy: -80.827 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -105.443 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1349.867145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.867145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.667145 (E_RNA) where: Base-Base interactions energy: -841.877 where: short stacking energy: -343.931 Base-Backbone interact. energy: -0.397 local terms energy: -383.393209 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -87.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1318.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.428504 (E_RNA) where: Base-Base interactions energy: -829.058 where: short stacking energy: -318.526 Base-Backbone interact. energy: -1.605 local terms energy: -365.765499 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -64.932 tors. eta vs tors. theta energy: -93.874 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1148.471511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.871511 (E_RNA) where: Base-Base interactions energy: -703.514 where: short stacking energy: -306.506 Base-Backbone interact. energy: 0.710 local terms energy: -325.067304 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -79.240 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: 122 Temperature: 1.100000 Total energy: -1211.883269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.883269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.083269 (E_RNA) where: Base-Base interactions energy: -756.784 where: short stacking energy: -321.411 Base-Backbone interact. energy: 0.808 local terms energy: -346.107738 where: bonds (distance) C4'-P energy: -61.406 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -77.020 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -92.218 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1127.044727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.044727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.444727 (E_RNA) where: Base-Base interactions energy: -685.743 where: short stacking energy: -284.830 Base-Backbone interact. energy: 1.170 local terms energy: -312.871356 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -71.955 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -955.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.885878 (E_RNA) where: Base-Base interactions energy: -543.613 where: short stacking energy: -227.616 Base-Backbone interact. energy: 3.170 local terms energy: -287.442716 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -974.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.008809 (E_RNA) where: Base-Base interactions energy: -565.313 where: short stacking energy: -227.022 Base-Backbone interact. energy: -1.131 local terms energy: -294.564461 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -71.197 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -755.402960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.402960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.802960 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -205.121 Base-Backbone interact. energy: 2.038 local terms energy: -241.416440 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -739.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.622365 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -179.521 Base-Backbone interact. energy: -1.542 local terms energy: -237.396319 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -40.678 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1384.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.093639 (E_RNA) where: Base-Base interactions energy: -883.384 where: short stacking energy: -365.498 Base-Backbone interact. energy: 0.884 local terms energy: -388.594221 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -77.987 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -100.284 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1328.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.260630 (E_RNA) where: Base-Base interactions energy: -830.814 where: short stacking energy: -340.974 Base-Backbone interact. energy: -1.980 local terms energy: -375.466537 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1318.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.435334 (E_RNA) where: Base-Base interactions energy: -826.261 where: short stacking energy: -338.091 Base-Backbone interact. energy: -1.908 local terms energy: -368.266445 where: bonds (distance) C4'-P energy: -69.130 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -94.016 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1263.137851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.137851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.937851 (E_RNA) where: Base-Base interactions energy: -792.203 where: short stacking energy: -343.887 Base-Backbone interact. energy: 1.324 local terms energy: -357.059474 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -103.763 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1147.798040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.798040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.198040 (E_RNA) where: Base-Base interactions energy: -690.344 where: short stacking energy: -286.912 Base-Backbone interact. energy: -0.494 local terms energy: -336.360218 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -75.605 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1093.412822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.412822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.812822 (E_RNA) where: Base-Base interactions energy: -655.279 where: short stacking energy: -273.043 Base-Backbone interact. energy: -0.156 local terms energy: -308.377830 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -958.477179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.477179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.677179 (E_RNA) where: Base-Base interactions energy: -548.033 where: short stacking energy: -239.098 Base-Backbone interact. energy: -0.270 local terms energy: -282.374770 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -52.492 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: 123 Temperature: 1.250000 Total energy: -923.343725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.343725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.743725 (E_RNA) where: Base-Base interactions energy: -551.965 where: short stacking energy: -246.056 Base-Backbone interact. energy: -1.030 local terms energy: -258.749404 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -56.563 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -748.351032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.351032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.551032 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -175.716 Base-Backbone interact. energy: -1.436 local terms energy: -244.006782 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -720.203417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.203417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603417 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -176.830 Base-Backbone interact. energy: 0.245 local terms energy: -240.200102 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1404.922191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.922191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.722191 (E_RNA) where: Base-Base interactions energy: -901.607 where: short stacking energy: -373.086 Base-Backbone interact. energy: -0.247 local terms energy: -387.868234 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -84.907 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -104.486 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1333.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.646932 (E_RNA) where: Base-Base interactions energy: -853.802 where: short stacking energy: -348.751 Base-Backbone interact. energy: -0.476 local terms energy: -355.369069 where: bonds (distance) C4'-P energy: -69.721 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -54.091 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1285.785765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.785765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.585765 (E_RNA) where: Base-Base interactions energy: -804.806 where: short stacking energy: -333.942 Base-Backbone interact. energy: 0.515 local terms energy: -366.294866 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -89.701 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1301.133382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.533382 (E_RNA) where: Base-Base interactions energy: -829.453 where: short stacking energy: -340.534 Base-Backbone interact. energy: -3.659 local terms energy: -347.421472 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -72.907 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1151.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.147649 (E_RNA) where: Base-Base interactions energy: -711.141 where: short stacking energy: -292.464 Base-Backbone interact. energy: -1.289 local terms energy: -320.717043 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -77.258 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1100.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.059849 (E_RNA) where: Base-Base interactions energy: -652.899 where: short stacking energy: -262.427 Base-Backbone interact. energy: 0.229 local terms energy: -318.389851 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -58.376 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -981.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.234846 (E_RNA) where: Base-Base interactions energy: -592.487 where: short stacking energy: -261.391 Base-Backbone interact. energy: -2.354 local terms energy: -262.393847 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -880.012071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.012071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.812071 (E_RNA) where: Base-Base interactions energy: -484.884 where: short stacking energy: -209.991 Base-Backbone interact. energy: 0.780 local terms energy: -280.707152 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -50.563 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -756.669834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.669834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.469834 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -184.383 Base-Backbone interact. energy: 0.477 local terms energy: -255.331971 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -38.660 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -726.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.881421 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -175.977 Base-Backbone interact. energy: 0.103 local terms energy: -250.414250 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1400.235290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.235290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.035290 (E_RNA) where: Base-Base interactions energy: -892.713 where: short stacking energy: -364.967 Base-Backbone interact. energy: -0.740 local terms energy: -391.582301 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -88.467 flat angles P-C4'-P energy: -63.264 tors. eta vs tors. theta energy: -95.586 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1344.605315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.605315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.405315 (E_RNA) where: Base-Base interactions energy: -859.935 where: short stacking energy: -339.577 Base-Backbone interact. energy: -5.504 local terms energy: -354.966127 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1318.131670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.131670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.931670 (E_RNA) where: Base-Base interactions energy: -820.118 where: short stacking energy: -370.375 Base-Backbone interact. energy: -1.521 local terms energy: -381.292983 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -83.863 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -107.658 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1284.444238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.444238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.644238 (E_RNA) where: Base-Base interactions energy: -809.025 where: short stacking energy: -330.160 Base-Backbone interact. energy: -1.040 local terms energy: -346.578651 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1158.035477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.035477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.435477 (E_RNA) where: Base-Base interactions energy: -715.222 where: short stacking energy: -316.145 Base-Backbone interact. energy: -3.027 local terms energy: -319.185990 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -85.442 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1050.587414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.587414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.587414 (E_RNA) where: Base-Base interactions energy: -614.214 where: short stacking energy: -240.904 Base-Backbone interact. energy: 0.967 local terms energy: -320.341048 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -949.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.381914 (E_RNA) where: Base-Base interactions energy: -550.616 where: short stacking energy: -235.374 Base-Backbone interact. energy: -2.050 local terms energy: -274.715348 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -827.731347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.731347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.331347 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -197.014 Base-Backbone interact. energy: -2.073 local terms energy: -260.366577 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -753.635114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.635114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.035114 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -184.591 Base-Backbone interact. energy: -1.298 local terms energy: -248.266648 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -18.693 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -712.487022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.487022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487022 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.825 local terms energy: -218.675871 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1405.453589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.453589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.253589 (E_RNA) where: Base-Base interactions energy: -894.745 where: short stacking energy: -376.641 Base-Backbone interact. energy: 0.218 local terms energy: -395.726751 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -75.400 flat angles C4'-P-C4' energy: -82.323 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -106.659 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: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1345.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.722520 (E_RNA) where: Base-Base interactions energy: -860.704 where: short stacking energy: -329.577 Base-Backbone interact. energy: -3.218 local terms energy: -357.800393 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -76.692 flat angles C4'-P-C4' energy: -76.413 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -91.905 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1312.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.089316 (E_RNA) where: Base-Base interactions energy: -830.555 where: short stacking energy: -371.015 Base-Backbone interact. energy: -1.588 local terms energy: -366.945622 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -87.375 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -105.758 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1305.168275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.168275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.168275 (E_RNA) where: Base-Base interactions energy: -822.125 where: short stacking energy: -340.648 Base-Backbone interact. energy: -1.725 local terms energy: -364.318784 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -94.952 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1113.144960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.144960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.344960 (E_RNA) where: Base-Base interactions energy: -664.634 where: short stacking energy: -289.935 Base-Backbone interact. energy: 2.296 local terms energy: -323.006785 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -71.332 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1080.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.532010 (E_RNA) where: Base-Base interactions energy: -641.346 where: short stacking energy: -271.017 Base-Backbone interact. energy: -0.923 local terms energy: -325.262583 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -989.466012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.466012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.066012 (E_RNA) where: Base-Base interactions energy: -587.148 where: short stacking energy: -244.116 Base-Backbone interact. energy: -2.453 local terms energy: -277.464999 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -845.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.994514 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -210.628 Base-Backbone interact. energy: -0.763 local terms energy: -274.497089 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -49.487 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -739.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.277840 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -191.526 Base-Backbone interact. energy: 1.545 local terms energy: -231.910723 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -724.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639555 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.636 local terms energy: -246.645103 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -70.035 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1373.859844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.859844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.659844 (E_RNA) where: Base-Base interactions energy: -880.358 where: short stacking energy: -352.401 Base-Backbone interact. energy: -1.463 local terms energy: -376.838913 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -100.577 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1334.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.696503 (E_RNA) where: Base-Base interactions energy: -841.956 where: short stacking energy: -334.742 Base-Backbone interact. energy: -4.358 local terms energy: -360.382562 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -77.174 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -83.370 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1307.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.041510 (E_RNA) where: Base-Base interactions energy: -797.951 where: short stacking energy: -330.527 Base-Backbone interact. energy: -1.693 local terms energy: -392.397888 where: bonds (distance) C4'-P energy: -76.559 bonds (distance) P-C4' energy: -80.509 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -105.632 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1297.866721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.066721 (E_RNA) where: Base-Base interactions energy: -820.707 where: short stacking energy: -327.413 Base-Backbone interact. energy: 1.527 local terms energy: -350.885993 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -98.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1117.458728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.458728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.458728 (E_RNA) where: Base-Base interactions energy: -660.725 where: short stacking energy: -285.174 Base-Backbone interact. energy: -0.282 local terms energy: -330.452115 where: bonds (distance) C4'-P energy: -62.369 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -79.962 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -65.063 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1098.504401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.504401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.104401 (E_RNA) where: Base-Base interactions energy: -676.266 where: short stacking energy: -267.509 Base-Backbone interact. energy: -2.211 local terms energy: -306.627707 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -73.380 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -992.133418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.133418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.133418 (E_RNA) where: Base-Base interactions energy: -571.126 where: short stacking energy: -255.740 Base-Backbone interact. energy: -1.894 local terms energy: -302.112819 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -64.798 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -870.476021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.476021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.876021 (E_RNA) where: Base-Base interactions energy: -502.386 where: short stacking energy: -208.893 Base-Backbone interact. energy: -0.811 local terms energy: -255.678567 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -43.148 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -779.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.325370 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -210.128 Base-Backbone interact. energy: -0.885 local terms energy: -231.698972 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -723.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.682147 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.945 local terms energy: -245.700728 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -70.597 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -30.426 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1362.250765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.250765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.050765 (E_RNA) where: Base-Base interactions energy: -862.310 where: short stacking energy: -348.915 Base-Backbone interact. energy: -1.095 local terms energy: -374.645684 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -91.589 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1352.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.810277 (E_RNA) where: Base-Base interactions energy: -855.916 where: short stacking energy: -356.027 Base-Backbone interact. energy: -1.243 local terms energy: -385.651424 where: bonds (distance) C4'-P energy: -72.232 bonds (distance) P-C4' energy: -67.370 flat angles C4'-P-C4' energy: -84.924 flat angles P-C4'-P energy: -56.336 tors. eta vs tors. theta energy: -104.789 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1323.899508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.899508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.499508 (E_RNA) where: Base-Base interactions energy: -830.786 where: short stacking energy: -362.295 Base-Backbone interact. energy: -1.595 local terms energy: -378.118521 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -79.556 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -104.199 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1260.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.501683 (E_RNA) where: Base-Base interactions energy: -792.278 where: short stacking energy: -327.587 Base-Backbone interact. energy: 0.013 local terms energy: -338.236497 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -94.505 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1164.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.153055 (E_RNA) where: Base-Base interactions energy: -693.872 where: short stacking energy: -286.281 Base-Backbone interact. energy: -0.264 local terms energy: -355.016987 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -55.960 tors. eta vs tors. theta energy: -86.508 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: 128 Temperature: 1.150000 Total energy: -1118.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.107737 (E_RNA) where: Base-Base interactions energy: -682.591 where: short stacking energy: -281.086 Base-Backbone interact. energy: -1.552 local terms energy: -309.964601 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -76.481 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -991.736853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.536853 (E_RNA) where: Base-Base interactions energy: -592.906 where: short stacking energy: -233.621 Base-Backbone interact. energy: -0.546 local terms energy: -274.085102 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -839.008501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.008501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.808501 (E_RNA) where: Base-Base interactions energy: -457.628 where: short stacking energy: -197.131 Base-Backbone interact. energy: 0.009 local terms energy: -266.188956 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -34.851 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -772.721815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321815 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -189.710 Base-Backbone interact. energy: -0.611 local terms energy: -239.913503 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -726.494093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.494093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894093 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.886 local terms energy: -243.342810 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -24.604 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1363.789175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.789175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.789175 (E_RNA) where: Base-Base interactions energy: -863.064 where: short stacking energy: -346.870 Base-Backbone interact. energy: -5.973 local terms energy: -377.752324 where: bonds (distance) C4'-P energy: -70.608 bonds (distance) P-C4' energy: -77.195 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -94.264 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1348.758453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.758453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.358453 (E_RNA) where: Base-Base interactions energy: -853.086 where: short stacking energy: -347.790 Base-Backbone interact. energy: -1.257 local terms energy: -381.015934 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -78.648 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -103.283 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1323.057776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.057776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.657776 (E_RNA) where: Base-Base interactions energy: -832.490 where: short stacking energy: -368.763 Base-Backbone interact. energy: 0.338 local terms energy: -377.505632 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -82.175 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -97.521 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1260.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.431745 (E_RNA) where: Base-Base interactions energy: -785.853 where: short stacking energy: -327.623 Base-Backbone interact. energy: 2.975 local terms energy: -355.553318 where: bonds (distance) C4'-P energy: -67.352 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1183.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.780642 (E_RNA) where: Base-Base interactions energy: -736.969 where: short stacking energy: -281.855 Base-Backbone interact. energy: -1.620 local terms energy: -337.191415 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -73.503 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: 129 Temperature: 1.150000 Total energy: -1127.413588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.413588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.613588 (E_RNA) where: Base-Base interactions energy: -689.677 where: short stacking energy: -289.010 Base-Backbone interact. energy: 0.378 local terms energy: -319.315136 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -69.507 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1014.572467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.572467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.572467 (E_RNA) where: Base-Base interactions energy: -600.482 where: short stacking energy: -246.625 Base-Backbone interact. energy: -1.385 local terms energy: -295.705019 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -795.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.081684 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.432 local terms energy: -257.249992 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -49.163 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -793.425394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.825394 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -197.847 Base-Backbone interact. energy: 1.007 local terms energy: -241.164220 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -732.824018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.824018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824018 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -190.955 Base-Backbone interact. energy: 0.343 local terms energy: -224.834728 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -28.651 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: 130 Temperature: 0.900000 Total energy: -1371.432602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.432602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.032602 (E_RNA) where: Base-Base interactions energy: -875.314 where: short stacking energy: -354.569 Base-Backbone interact. energy: -1.574 local terms energy: -372.144855 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -58.014 tors. eta vs tors. theta energy: -94.427 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1334.776701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.776701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.576701 (E_RNA) where: Base-Base interactions energy: -843.449 where: short stacking energy: -353.169 Base-Backbone interact. energy: -2.757 local terms energy: -373.371284 where: bonds (distance) C4'-P energy: -67.626 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -80.878 flat angles P-C4'-P energy: -64.826 tors. eta vs tors. theta energy: -101.805 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1324.478523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.478523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.878523 (E_RNA) where: Base-Base interactions energy: -834.292 where: short stacking energy: -369.863 Base-Backbone interact. energy: -0.784 local terms energy: -377.802336 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -84.016 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -109.588 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1238.369014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.369014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.769014 (E_RNA) where: Base-Base interactions energy: -769.737 where: short stacking energy: -304.972 Base-Backbone interact. energy: -1.971 local terms energy: -337.060675 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -82.746 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -85.191 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1195.206443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.206443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.606443 (E_RNA) where: Base-Base interactions energy: -751.319 where: short stacking energy: -303.335 Base-Backbone interact. energy: -3.091 local terms energy: -320.197217 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -77.147 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1105.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.516070 (E_RNA) where: Base-Base interactions energy: -671.382 where: short stacking energy: -262.346 Base-Backbone interact. energy: -1.080 local terms energy: -318.054645 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -74.101 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1016.384199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.384199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.784199 (E_RNA) where: Base-Base interactions energy: -605.423 where: short stacking energy: -253.541 Base-Backbone interact. energy: -1.222 local terms energy: -280.139369 where: bonds (distance) C4'-P energy: -66.902 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -792.275662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.275662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.875662 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -205.951 Base-Backbone interact. energy: -1.047 local terms energy: -258.283109 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -802.191794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.191794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.791794 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -197.223 Base-Backbone interact. energy: -0.576 local terms energy: -244.805380 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -716.246844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.246844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446844 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -162.851 Base-Backbone interact. energy: 3.031 local terms energy: -242.444888 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1354.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.640772 (E_RNA) where: Base-Base interactions energy: -864.952 where: short stacking energy: -351.130 Base-Backbone interact. energy: 1.206 local terms energy: -367.894437 where: bonds (distance) C4'-P energy: -72.953 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -74.589 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -93.942 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1350.684521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.684521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.084521 (E_RNA) where: Base-Base interactions energy: -848.364 where: short stacking energy: -367.213 Base-Backbone interact. energy: -1.181 local terms energy: -389.540031 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -117.104 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1319.304594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.304594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.904594 (E_RNA) where: Base-Base interactions energy: -850.326 where: short stacking energy: -350.530 Base-Backbone interact. energy: -1.016 local terms energy: -354.562089 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -74.912 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -96.070 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1248.484069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.484069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.684069 (E_RNA) where: Base-Base interactions energy: -789.948 where: short stacking energy: -316.735 Base-Backbone interact. energy: 1.917 local terms energy: -332.653304 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -64.945 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1164.798243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.798243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.998243 (E_RNA) where: Base-Base interactions energy: -726.243 where: short stacking energy: -292.354 Base-Backbone interact. energy: 1.152 local terms energy: -311.907140 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1114.004103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.004103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.604103 (E_RNA) where: Base-Base interactions energy: -680.100 where: short stacking energy: -280.736 Base-Backbone interact. energy: -1.071 local terms energy: -319.432753 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1025.175389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.175389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.575389 (E_RNA) where: Base-Base interactions energy: -611.889 where: short stacking energy: -274.937 Base-Backbone interact. energy: -1.305 local terms energy: -291.380972 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -835.137520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.137520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.737520 (E_RNA) where: Base-Base interactions energy: -452.630 where: short stacking energy: -204.541 Base-Backbone interact. energy: 2.098 local terms energy: -271.206202 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -778.499914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.499914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.099914 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -182.335 Base-Backbone interact. energy: -0.276 local terms energy: -276.743920 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -719.417347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.417347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.817347 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -164.980 Base-Backbone interact. energy: 0.048 local terms energy: -246.174089 where: bonds (distance) C4'-P energy: -69.225 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -36.011 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1361.146763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.146763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.946763 (E_RNA) where: Base-Base interactions energy: -882.741 where: short stacking energy: -362.351 Base-Backbone interact. energy: -4.306 local terms energy: -349.900553 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -95.354 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1359.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.278576 (E_RNA) where: Base-Base interactions energy: -852.304 where: short stacking energy: -375.278 Base-Backbone interact. energy: -1.589 local terms energy: -395.385010 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -83.304 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -114.383 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1268.465099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.465099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.065099 (E_RNA) where: Base-Base interactions energy: -778.357 where: short stacking energy: -341.731 Base-Backbone interact. energy: -0.671 local terms energy: -376.037399 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -103.749 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1279.766703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.766703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.966703 (E_RNA) where: Base-Base interactions energy: -799.465 where: short stacking energy: -305.862 Base-Backbone interact. energy: -2.274 local terms energy: -350.227079 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -72.483 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -60.322 tors. eta vs tors. theta energy: -81.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1185.777057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.777057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.777057 (E_RNA) where: Base-Base interactions energy: -741.187 where: short stacking energy: -302.321 Base-Backbone interact. energy: -1.622 local terms energy: -316.967367 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -78.231 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1086.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.029661 (E_RNA) where: Base-Base interactions energy: -657.228 where: short stacking energy: -269.823 Base-Backbone interact. energy: -0.624 local terms energy: -306.178558 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -71.111 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -960.814969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.814969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.014969 (E_RNA) where: Base-Base interactions energy: -558.039 where: short stacking energy: -231.388 Base-Backbone interact. energy: -1.691 local terms energy: -282.285671 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -840.548846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.548846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.148846 (E_RNA) where: Base-Base interactions energy: -476.672 where: short stacking energy: -213.697 Base-Backbone interact. energy: -0.909 local terms energy: -249.568287 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -795.036796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.036796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.836796 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -211.039 Base-Backbone interact. energy: 2.670 local terms energy: -268.458120 where: bonds (distance) C4'-P energy: -72.348 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -36.890 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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -745.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.850380 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -172.237 Base-Backbone interact. energy: -2.110 local terms energy: -252.850529 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -65.314 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -42.248 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1379.416409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.416409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.216409 (E_RNA) where: Base-Base interactions energy: -882.346 where: short stacking energy: -359.858 Base-Backbone interact. energy: -1.448 local terms energy: -371.422804 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -85.371 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -90.601 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1337.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.798458 (E_RNA) where: Base-Base interactions energy: -839.714 where: short stacking energy: -368.818 Base-Backbone interact. energy: 0.109 local terms energy: -384.193277 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -106.298 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1300.186355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.186355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.986355 (E_RNA) where: Base-Base interactions energy: -822.146 where: short stacking energy: -347.932 Base-Backbone interact. energy: -0.907 local terms energy: -361.933585 where: bonds (distance) C4'-P energy: -64.837 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -93.032 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1266.451134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.451134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.651134 (E_RNA) where: Base-Base interactions energy: -802.465 where: short stacking energy: -316.828 Base-Backbone interact. energy: -2.016 local terms energy: -334.170055 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1213.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.282124 (E_RNA) where: Base-Base interactions energy: -753.027 where: short stacking energy: -309.389 Base-Backbone interact. energy: -0.456 local terms energy: -335.799918 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1048.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.986958 (E_RNA) where: Base-Base interactions energy: -625.948 where: short stacking energy: -256.091 Base-Backbone interact. energy: -0.994 local terms energy: -305.045400 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -76.367 flat angles C4'-P-C4' energy: -72.305 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1034.088123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.088123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.888123 (E_RNA) where: Base-Base interactions energy: -587.702 where: short stacking energy: -251.550 Base-Backbone interact. energy: -1.339 local terms energy: -320.846929 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -64.326 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -834.266445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.266445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.466445 (E_RNA) where: Base-Base interactions energy: -469.716 where: short stacking energy: -206.303 Base-Backbone interact. energy: 2.014 local terms energy: -256.764549 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -770.295446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.295446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.495446 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -180.161 Base-Backbone interact. energy: -1.343 local terms energy: -261.294024 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -743.691488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.691488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.291488 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -163.196 Base-Backbone interact. energy: -1.685 local terms energy: -242.940407 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1378.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.285998 (E_RNA) where: Base-Base interactions energy: -867.781 where: short stacking energy: -365.714 Base-Backbone interact. energy: -4.020 local terms energy: -387.484993 where: bonds (distance) C4'-P energy: -72.528 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -85.992 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -95.752 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1341.295431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.295431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.895431 (E_RNA) where: Base-Base interactions energy: -832.843 where: short stacking energy: -353.258 Base-Backbone interact. energy: -0.383 local terms energy: -394.668970 where: bonds (distance) C4'-P energy: -71.237 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -102.919 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1309.550564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.150564 (E_RNA) where: Base-Base interactions energy: -822.507 where: short stacking energy: -340.367 Base-Backbone interact. energy: 1.733 local terms energy: -375.377228 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -103.769 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1286.191211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.191211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.391211 (E_RNA) where: Base-Base interactions energy: -807.707 where: short stacking energy: -319.032 Base-Backbone interact. energy: 1.951 local terms energy: -352.635354 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -89.688 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1204.233099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.233099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.033099 (E_RNA) where: Base-Base interactions energy: -736.777 where: short stacking energy: -311.416 Base-Backbone interact. energy: -0.518 local terms energy: -342.738103 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1095.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.727184 (E_RNA) where: Base-Base interactions energy: -670.234 where: short stacking energy: -290.126 Base-Backbone interact. energy: 1.195 local terms energy: -305.688085 where: bonds (distance) C4'-P energy: -62.225 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -978.522579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.522579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.522579 (E_RNA) where: Base-Base interactions energy: -562.786 where: short stacking energy: -229.193 Base-Backbone interact. energy: 2.200 local terms energy: -291.936143 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -52.670 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -834.985567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.385567 (E_RNA) where: Base-Base interactions energy: -472.362 where: short stacking energy: -225.473 Base-Backbone interact. energy: 0.240 local terms energy: -251.263528 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -767.250485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.250485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.650485 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -180.899 Base-Backbone interact. energy: -2.188 local terms energy: -235.989011 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -34.640 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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -727.868198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.868198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.468198 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -173.473 Base-Backbone interact. energy: -1.619 local terms energy: -243.474196 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1377.693142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.693142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.293142 (E_RNA) where: Base-Base interactions energy: -890.697 where: short stacking energy: -342.331 Base-Backbone interact. energy: -3.585 local terms energy: -361.011580 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -91.461 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1371.702359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.702359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.902359 (E_RNA) where: Base-Base interactions energy: -875.204 where: short stacking energy: -352.409 Base-Backbone interact. energy: -2.688 local terms energy: -384.010293 where: bonds (distance) C4'-P energy: -78.980 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -83.809 flat angles P-C4'-P energy: -58.763 tors. eta vs tors. theta energy: -98.329 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1302.042766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.042766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.842766 (E_RNA) where: Base-Base interactions energy: -832.682 where: short stacking energy: -358.165 Base-Backbone interact. energy: -3.001 local terms energy: -351.160185 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -100.908 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1258.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.804662 (E_RNA) where: Base-Base interactions energy: -778.647 where: short stacking energy: -338.062 Base-Backbone interact. energy: 1.930 local terms energy: -359.088314 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -98.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1217.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.975271 (E_RNA) where: Base-Base interactions energy: -753.644 where: short stacking energy: -298.973 Base-Backbone interact. energy: 0.381 local terms energy: -338.711887 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -78.654 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -83.570 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1093.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.434519 (E_RNA) where: Base-Base interactions energy: -659.806 where: short stacking energy: -260.070 Base-Backbone interact. energy: -1.753 local terms energy: -310.875532 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1022.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.340913 (E_RNA) where: Base-Base interactions energy: -585.222 where: short stacking energy: -255.114 Base-Backbone interact. energy: -1.083 local terms energy: -314.036600 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -75.011 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -62.876 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -821.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.547495 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -214.364 Base-Backbone interact. energy: -1.133 local terms energy: -271.456126 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -768.720008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.720008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.120008 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -194.566 Base-Backbone interact. energy: 0.677 local terms energy: -242.739271 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -24.403 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -718.270739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870739 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -181.762 Base-Backbone interact. energy: 3.261 local terms energy: -220.991129 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1407.157102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.157102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.757102 (E_RNA) where: Base-Base interactions energy: -919.861 where: short stacking energy: -356.636 Base-Backbone interact. energy: -0.289 local terms energy: -364.607169 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -70.625 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -101.070 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1356.370965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.370965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.170965 (E_RNA) where: Base-Base interactions energy: -878.010 where: short stacking energy: -362.632 Base-Backbone interact. energy: -1.940 local terms energy: -361.220626 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -77.025 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -97.338 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1324.587129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.587129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.187129 (E_RNA) where: Base-Base interactions energy: -846.287 where: short stacking energy: -359.032 Base-Backbone interact. energy: -0.730 local terms energy: -364.169540 where: bonds (distance) C4'-P energy: -69.038 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -96.918 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1232.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.052535 (E_RNA) where: Base-Base interactions energy: -754.507 where: short stacking energy: -317.441 Base-Backbone interact. energy: -2.949 local terms energy: -350.596515 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -80.650 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -85.857 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1206.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.442992 (E_RNA) where: Base-Base interactions energy: -736.187 where: short stacking energy: -296.268 Base-Backbone interact. energy: 0.564 local terms energy: -344.819442 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -75.786 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -79.175 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1101.742235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.742235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.942235 (E_RNA) where: Base-Base interactions energy: -671.277 where: short stacking energy: -291.052 Base-Backbone interact. energy: -0.307 local terms energy: -311.359062 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -70.532 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1010.603922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.603922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.803922 (E_RNA) where: Base-Base interactions energy: -589.326 where: short stacking energy: -257.260 Base-Backbone interact. energy: -3.062 local terms energy: -290.416117 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -66.764 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: 136 Temperature: 1.250000 Total energy: -840.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.170878 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -198.807 Base-Backbone interact. energy: 1.626 local terms energy: -273.632984 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -46.494 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -753.332502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.332502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.132502 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -171.446 Base-Backbone interact. energy: 0.850 local terms energy: -243.654265 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -791.656963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.656963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.256963 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -186.608 Base-Backbone interact. energy: -1.576 local terms energy: -242.785752 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -66.104 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1391.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.892250 (E_RNA) where: Base-Base interactions energy: -904.933 where: short stacking energy: -344.114 Base-Backbone interact. energy: 0.204 local terms energy: -362.163207 where: bonds (distance) C4'-P energy: -70.165 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -96.707 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1350.478366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.478366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.278366 (E_RNA) where: Base-Base interactions energy: -871.157 where: short stacking energy: -356.904 Base-Backbone interact. energy: 0.036 local terms energy: -364.157558 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -57.382 tors. eta vs tors. theta energy: -98.161 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1311.944197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.944197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.744197 (E_RNA) where: Base-Base interactions energy: -826.002 where: short stacking energy: -352.719 Base-Backbone interact. energy: 0.387 local terms energy: -371.128843 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -104.520 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1228.620696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.620696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.420696 (E_RNA) where: Base-Base interactions energy: -766.393 where: short stacking energy: -296.191 Base-Backbone interact. energy: -1.629 local terms energy: -336.398521 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -68.224 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -86.975 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1244.234914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.234914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.434914 (E_RNA) where: Base-Base interactions energy: -777.504 where: short stacking energy: -301.034 Base-Backbone interact. energy: 0.026 local terms energy: -338.956888 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1119.767623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.767623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.367623 (E_RNA) where: Base-Base interactions energy: -664.573 where: short stacking energy: -281.158 Base-Backbone interact. energy: -1.588 local terms energy: -340.206494 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -75.455 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -83.540 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -973.478387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.478387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.478387 (E_RNA) where: Base-Base interactions energy: -562.108 where: short stacking energy: -225.904 Base-Backbone interact. energy: 0.777 local terms energy: -286.147607 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -72.870 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -53.179 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: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -832.997187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.997187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597187 (E_RNA) where: Base-Base interactions energy: -455.508 where: short stacking energy: -198.983 Base-Backbone interact. energy: -0.661 local terms energy: -263.427778 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -755.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.404167 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.388 local terms energy: -256.598627 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -735.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.545170 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -192.974 Base-Backbone interact. energy: -0.708 local terms energy: -217.141933 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -24.592 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1406.069838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.069838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.469838 (E_RNA) where: Base-Base interactions energy: -905.595 where: short stacking energy: -346.122 Base-Backbone interact. energy: -2.013 local terms energy: -377.861391 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -97.899 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1346.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.891790 (E_RNA) where: Base-Base interactions energy: -848.988 where: short stacking energy: -348.971 Base-Backbone interact. energy: -2.428 local terms energy: -383.475600 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -77.353 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -53.547 tors. eta vs tors. theta energy: -99.906 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1328.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.911374 (E_RNA) where: Base-Base interactions energy: -834.683 where: short stacking energy: -373.478 Base-Backbone interact. energy: -0.731 local terms energy: -379.497373 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -73.538 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -114.704 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1215.387563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.387563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.787563 (E_RNA) where: Base-Base interactions energy: -748.778 where: short stacking energy: -317.933 Base-Backbone interact. energy: -0.282 local terms energy: -336.727612 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -79.212 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1218.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.581704 (E_RNA) where: Base-Base interactions energy: -772.835 where: short stacking energy: -308.150 Base-Backbone interact. energy: -2.654 local terms energy: -319.092104 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1062.678533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.678533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.078533 (E_RNA) where: Base-Base interactions energy: -625.815 where: short stacking energy: -260.875 Base-Backbone interact. energy: -2.583 local terms energy: -322.680836 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -72.203 flat angles C4'-P-C4' energy: -71.054 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -72.952 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1024.471787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.471787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.071787 (E_RNA) where: Base-Base interactions energy: -607.349 where: short stacking energy: -267.853 Base-Backbone interact. energy: -2.257 local terms energy: -292.465756 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -838.776113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.776113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.376113 (E_RNA) where: Base-Base interactions energy: -466.117 where: short stacking energy: -211.963 Base-Backbone interact. energy: 2.830 local terms energy: -262.088516 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -761.658592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.458592 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -171.112 Base-Backbone interact. energy: 0.905 local terms energy: -263.485882 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -35.830 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -730.519323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.519323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119323 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.429 local terms energy: -242.657850 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1395.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.579275 (E_RNA) where: Base-Base interactions energy: -893.620 where: short stacking energy: -348.516 Base-Backbone interact. energy: -2.989 local terms energy: -374.970324 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -94.507 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1349.656265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.656265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.256265 (E_RNA) where: Base-Base interactions energy: -865.046 where: short stacking energy: -365.187 Base-Backbone interact. energy: -2.677 local terms energy: -368.533502 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -78.812 flat angles P-C4'-P energy: -53.868 tors. eta vs tors. theta energy: -98.602 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1308.658344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.658344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.058344 (E_RNA) where: Base-Base interactions energy: -805.806 where: short stacking energy: -349.397 Base-Backbone interact. energy: -1.662 local terms energy: -389.590514 where: bonds (distance) C4'-P energy: -77.234 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -108.771 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1252.540249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.540249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.940249 (E_RNA) where: Base-Base interactions energy: -775.894 where: short stacking energy: -319.786 Base-Backbone interact. energy: -0.290 local terms energy: -346.756860 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -88.418 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1221.242594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.242594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.442594 (E_RNA) where: Base-Base interactions energy: -738.728 where: short stacking energy: -310.400 Base-Backbone interact. energy: -1.579 local terms energy: -353.134809 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -74.085 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -94.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1123.557223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.557223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.157223 (E_RNA) where: Base-Base interactions energy: -676.592 where: short stacking energy: -286.742 Base-Backbone interact. energy: -0.987 local terms energy: -323.577628 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -78.218 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -72.943 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1039.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.905728 (E_RNA) where: Base-Base interactions energy: -615.766 where: short stacking energy: -271.842 Base-Backbone interact. energy: 1.406 local terms energy: -295.545497 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -763.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.160491 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -209.279 Base-Backbone interact. energy: -1.045 local terms energy: -240.841164 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -33.371 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -801.822691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.822691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.422691 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -187.765 Base-Backbone interact. energy: -0.420 local terms energy: -267.207167 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -30.852 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -738.886083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.886083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.486083 (E_RNA) where: Base-Base interactions energy: -383.442 where: short stacking energy: -181.176 Base-Backbone interact. energy: -3.176 local terms energy: -238.867749 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -70.150 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1402.966238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.966238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.766238 (E_RNA) where: Base-Base interactions energy: -900.197 where: short stacking energy: -366.980 Base-Backbone interact. energy: -3.889 local terms energy: -374.680454 where: bonds (distance) C4'-P energy: -75.878 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -104.633 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1350.596475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.596475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.796475 (E_RNA) where: Base-Base interactions energy: -865.060 where: short stacking energy: -366.483 Base-Backbone interact. energy: -2.654 local terms energy: -373.082646 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -97.739 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1315.159998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.159998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.959998 (E_RNA) where: Base-Base interactions energy: -817.052 where: short stacking energy: -339.837 Base-Backbone interact. energy: -3.721 local terms energy: -379.187253 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -83.476 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -105.976 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1238.523004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.523004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.723004 (E_RNA) where: Base-Base interactions energy: -757.514 where: short stacking energy: -294.995 Base-Backbone interact. energy: 1.086 local terms energy: -354.295094 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -86.052 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1165.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.510316 (E_RNA) where: Base-Base interactions energy: -695.942 where: short stacking energy: -294.716 Base-Backbone interact. energy: -2.507 local terms energy: -339.061230 where: bonds (distance) C4'-P energy: -67.328 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -63.940 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1105.490096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.490096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.090096 (E_RNA) where: Base-Base interactions energy: -657.259 where: short stacking energy: -271.287 Base-Backbone interact. energy: 2.515 local terms energy: -328.346009 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -66.837 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -83.116 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1032.491742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.491742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.891742 (E_RNA) where: Base-Base interactions energy: -603.328 where: short stacking energy: -266.152 Base-Backbone interact. energy: -0.653 local terms energy: -307.910590 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -72.637 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -789.719915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.719915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.519915 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -205.919 Base-Backbone interact. energy: 0.333 local terms energy: -259.394768 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -49.658 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -755.347703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.347703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.947703 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -196.041 Base-Backbone interact. energy: 1.846 local terms energy: -247.578543 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -775.159345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.159345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.159345 (E_RNA) where: Base-Base interactions energy: -460.646 where: short stacking energy: -210.980 Base-Backbone interact. energy: 0.327 local terms energy: -206.840267 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -34.465 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: 141 Temperature: 0.900000 Total energy: -1382.708818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.708818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.108818 (E_RNA) where: Base-Base interactions energy: -895.101 where: short stacking energy: -363.398 Base-Backbone interact. energy: -1.571 local terms energy: -365.436264 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -81.609 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -102.355 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1346.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.104287 (E_RNA) where: Base-Base interactions energy: -877.543 where: short stacking energy: -357.376 Base-Backbone interact. energy: -1.366 local terms energy: -354.195356 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -90.205 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1322.337421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.337421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.937421 (E_RNA) where: Base-Base interactions energy: -821.828 where: short stacking energy: -370.326 Base-Backbone interact. energy: -0.612 local terms energy: -386.498340 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -116.975 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1241.299573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.299573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.699573 (E_RNA) where: Base-Base interactions energy: -769.564 where: short stacking energy: -316.642 Base-Backbone interact. energy: -1.052 local terms energy: -341.083454 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -82.964 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1149.626804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.626804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.426804 (E_RNA) where: Base-Base interactions energy: -687.567 where: short stacking energy: -285.546 Base-Backbone interact. energy: -1.752 local terms energy: -336.107871 where: bonds (distance) C4'-P energy: -62.977 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1117.253118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.253118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.453118 (E_RNA) where: Base-Base interactions energy: -686.866 where: short stacking energy: -293.201 Base-Backbone interact. energy: -0.655 local terms energy: -319.932341 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -75.532 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1034.035958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.035958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.235958 (E_RNA) where: Base-Base interactions energy: -611.433 where: short stacking energy: -268.431 Base-Backbone interact. energy: -1.861 local terms energy: -292.941909 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -773.409453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.209453 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -192.786 Base-Backbone interact. energy: 2.623 local terms energy: -247.694983 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -730.696431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.696431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.696431 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.311 local terms energy: -242.336129 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -718.980214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.980214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580214 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -176.698 Base-Backbone interact. energy: 3.281 local terms energy: -233.574284 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1374.566233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.366233 (E_RNA) where: Base-Base interactions energy: -884.135 where: short stacking energy: -350.804 Base-Backbone interact. energy: -2.513 local terms energy: -363.718816 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -70.930 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -91.274 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1350.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.378292 (E_RNA) where: Base-Base interactions energy: -868.306 where: short stacking energy: -343.479 Base-Backbone interact. energy: -1.660 local terms energy: -369.412565 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -93.680 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1296.936919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.936919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.736919 (E_RNA) where: Base-Base interactions energy: -803.188 where: short stacking energy: -349.803 Base-Backbone interact. energy: -0.420 local terms energy: -378.128891 where: bonds (distance) C4'-P energy: -67.881 bonds (distance) P-C4' energy: -73.278 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -55.471 tors. eta vs tors. theta energy: -103.452 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1229.891260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.891260 (E_RNA) where: Base-Base interactions energy: -770.141 where: short stacking energy: -318.993 Base-Backbone interact. energy: 1.376 local terms energy: -335.126266 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -68.747 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -85.819 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1200.841854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.841854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.441854 (E_RNA) where: Base-Base interactions energy: -742.773 where: short stacking energy: -314.168 Base-Backbone interact. energy: -1.466 local terms energy: -343.202578 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -84.146 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1092.736996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.736996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.136996 (E_RNA) where: Base-Base interactions energy: -656.654 where: short stacking energy: -268.330 Base-Backbone interact. energy: -0.414 local terms energy: -324.069344 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -77.991 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1006.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.303404 (E_RNA) where: Base-Base interactions energy: -599.898 where: short stacking energy: -250.852 Base-Backbone interact. energy: -1.313 local terms energy: -277.092773 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -773.813709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.213709 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -192.482 Base-Backbone interact. energy: 0.046 local terms energy: -257.981839 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -751.878558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.878558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.678558 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -174.159 Base-Backbone interact. energy: 0.385 local terms energy: -254.558268 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -30.295 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -749.740825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.740825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.540825 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -185.729 Base-Backbone interact. energy: -2.001 local terms energy: -245.406464 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -28.864 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1359.189572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.189572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.989572 (E_RNA) where: Base-Base interactions energy: -870.474 where: short stacking energy: -347.016 Base-Backbone interact. energy: -1.702 local terms energy: -362.813271 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -83.688 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1364.837915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.837915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.637915 (E_RNA) where: Base-Base interactions energy: -866.913 where: short stacking energy: -355.766 Base-Backbone interact. energy: -0.515 local terms energy: -382.209553 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -81.972 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -104.448 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1294.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.938165 (E_RNA) where: Base-Base interactions energy: -808.404 where: short stacking energy: -359.297 Base-Backbone interact. energy: 1.032 local terms energy: -373.566367 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -106.065 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1233.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.674884 (E_RNA) where: Base-Base interactions energy: -763.255 where: short stacking energy: -311.139 Base-Backbone interact. energy: -1.965 local terms energy: -340.455219 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1194.986458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.986458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.386458 (E_RNA) where: Base-Base interactions energy: -722.814 where: short stacking energy: -316.052 Base-Backbone interact. energy: -3.360 local terms energy: -339.212684 where: bonds (distance) C4'-P energy: -64.408 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -70.318 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1107.663010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.263010 (E_RNA) where: Base-Base interactions energy: -667.801 where: short stacking energy: -288.818 Base-Backbone interact. energy: -0.930 local terms energy: -316.531953 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -78.461 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1002.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.069767 (E_RNA) where: Base-Base interactions energy: -586.069 where: short stacking energy: -250.602 Base-Backbone interact. energy: -1.274 local terms energy: -285.726365 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -795.837796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.837796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.037796 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -199.556 Base-Backbone interact. energy: 3.998 local terms energy: -244.907887 where: bonds (distance) C4'-P energy: -64.692 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -746.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.235300 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -172.223 Base-Backbone interact. energy: 0.527 local terms energy: -223.641645 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -12.765 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -725.772323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.772323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572323 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -196.617 Base-Backbone interact. energy: -0.058 local terms energy: -243.083343 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -27.761 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: 144 Temperature: 0.900000 Total energy: -1367.745351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.745351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.345351 (E_RNA) where: Base-Base interactions energy: -862.214 where: short stacking energy: -336.851 Base-Backbone interact. energy: -3.729 local terms energy: -379.402528 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -95.776 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1345.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.022058 (E_RNA) where: Base-Base interactions energy: -864.588 where: short stacking energy: -360.667 Base-Backbone interact. energy: -1.962 local terms energy: -365.472615 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -98.032 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1299.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.048101 (E_RNA) where: Base-Base interactions energy: -812.215 where: short stacking energy: -367.519 Base-Backbone interact. energy: -0.736 local terms energy: -375.097229 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -76.300 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -55.176 tors. eta vs tors. theta energy: -106.828 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1232.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.619504 (E_RNA) where: Base-Base interactions energy: -744.442 where: short stacking energy: -307.341 Base-Backbone interact. energy: -0.833 local terms energy: -361.343941 where: bonds (distance) C4'-P energy: -67.575 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -81.532 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1219.891070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.891070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.091070 (E_RNA) where: Base-Base interactions energy: -758.570 where: short stacking energy: -325.293 Base-Backbone interact. energy: 0.086 local terms energy: -333.607224 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -85.245 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1072.279036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.279036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.479036 (E_RNA) where: Base-Base interactions energy: -641.749 where: short stacking energy: -287.008 Base-Backbone interact. energy: -1.153 local terms energy: -310.576569 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -80.163 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -995.020719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.020719 (E_RNA) where: Base-Base interactions energy: -588.430 where: short stacking energy: -248.601 Base-Backbone interact. energy: 0.753 local terms energy: -281.343319 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -45.135 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -775.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.134984 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -195.910 Base-Backbone interact. energy: 0.258 local terms energy: -250.321826 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -61.141 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -27.346 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -768.204905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.204905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.604905 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -200.732 Base-Backbone interact. energy: -1.930 local terms energy: -249.868092 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -38.423 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: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -759.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.535199 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -184.324 Base-Backbone interact. energy: -0.886 local terms energy: -253.557026 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1382.076310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.076310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.676310 (E_RNA) where: Base-Base interactions energy: -899.884 where: short stacking energy: -350.156 Base-Backbone interact. energy: 0.426 local terms energy: -360.218871 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -92.718 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1332.170482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.170482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.770482 (E_RNA) where: Base-Base interactions energy: -843.711 where: short stacking energy: -367.140 Base-Backbone interact. energy: -1.530 local terms energy: -373.529848 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -104.156 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1317.367034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.367034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.567034 (E_RNA) where: Base-Base interactions energy: -813.457 where: short stacking energy: -369.949 Base-Backbone interact. energy: 0.395 local terms energy: -394.504477 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -110.346 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1240.846613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.846613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.046613 (E_RNA) where: Base-Base interactions energy: -774.355 where: short stacking energy: -310.901 Base-Backbone interact. energy: 2.934 local terms energy: -341.625280 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -72.406 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -83.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1190.477460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.477460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.677460 (E_RNA) where: Base-Base interactions energy: -752.489 where: short stacking energy: -311.363 Base-Backbone interact. energy: -0.177 local terms energy: -310.010945 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -999.127004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.127004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.727004 (E_RNA) where: Base-Base interactions energy: -602.334 where: short stacking energy: -255.622 Base-Backbone interact. energy: -3.623 local terms energy: -270.770674 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -55.067 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1009.148654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.148654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.548654 (E_RNA) where: Base-Base interactions energy: -619.175 where: short stacking energy: -262.068 Base-Backbone interact. energy: 0.672 local terms energy: -279.045730 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -770.133526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.133526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.333526 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -198.203 Base-Backbone interact. energy: 0.446 local terms energy: -241.194782 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -71.932 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -732.774106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.574106 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -177.030 Base-Backbone interact. energy: -1.676 local terms energy: -249.828074 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -725.788876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.788876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588876 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -179.097 Base-Backbone interact. energy: -0.653 local terms energy: -237.036666 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -29.376 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1379.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.776784 (E_RNA) where: Base-Base interactions energy: -875.936 where: short stacking energy: -343.794 Base-Backbone interact. energy: -5.316 local terms energy: -375.525732 where: bonds (distance) C4'-P energy: -79.009 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -98.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1333.762524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.762524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.562524 (E_RNA) where: Base-Base interactions energy: -871.808 where: short stacking energy: -349.013 Base-Backbone interact. energy: 1.332 local terms energy: -348.086606 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -100.862 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1310.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.831401 (E_RNA) where: Base-Base interactions energy: -806.489 where: short stacking energy: -356.183 Base-Backbone interact. energy: -1.081 local terms energy: -389.261614 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -85.915 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -113.611 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1229.198593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.198593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.998593 (E_RNA) where: Base-Base interactions energy: -765.243 where: short stacking energy: -314.058 Base-Backbone interact. energy: -1.508 local terms energy: -338.247511 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1183.798099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.798099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.798099 (E_RNA) where: Base-Base interactions energy: -725.645 where: short stacking energy: -305.477 Base-Backbone interact. energy: -2.218 local terms energy: -329.936011 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -988.147740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.147740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.747740 (E_RNA) where: Base-Base interactions energy: -588.577 where: short stacking energy: -239.821 Base-Backbone interact. energy: -4.161 local terms energy: -273.009189 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -52.785 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1039.538561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.538561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.138561 (E_RNA) where: Base-Base interactions energy: -633.793 where: short stacking energy: -275.529 Base-Backbone interact. energy: -1.464 local terms energy: -290.882048 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -65.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -785.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.108047 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.795 local terms energy: -281.970748 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -756.581695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.581695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.381695 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -185.925 Base-Backbone interact. energy: -2.829 local terms energy: -220.347252 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -721.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506378 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -160.032 Base-Backbone interact. energy: -1.825 local terms energy: -242.104827 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -34.326 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1406.876873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.876873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.476873 (E_RNA) where: Base-Base interactions energy: -885.476 where: short stacking energy: -361.210 Base-Backbone interact. energy: -4.556 local terms energy: -394.444190 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -89.339 flat angles P-C4'-P energy: -61.049 tors. eta vs tors. theta energy: -101.875 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1340.250139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.250139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.850139 (E_RNA) where: Base-Base interactions energy: -831.403 where: short stacking energy: -384.719 Base-Backbone interact. energy: 2.065 local terms energy: -397.512347 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -84.352 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -105.400 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1330.059672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.059672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.659672 (E_RNA) where: Base-Base interactions energy: -845.846 where: short stacking energy: -350.839 Base-Backbone interact. energy: -0.712 local terms energy: -370.100864 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -80.210 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -97.954 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1240.313656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.313656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.713656 (E_RNA) where: Base-Base interactions energy: -772.697 where: short stacking energy: -314.683 Base-Backbone interact. energy: -2.982 local terms energy: -344.034022 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -86.480 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1167.722834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.722834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.322834 (E_RNA) where: Base-Base interactions energy: -709.962 where: short stacking energy: -293.524 Base-Backbone interact. energy: -0.640 local terms energy: -334.721300 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1098.851884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.851884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.251884 (E_RNA) where: Base-Base interactions energy: -656.915 where: short stacking energy: -299.199 Base-Backbone interact. energy: -0.730 local terms energy: -329.606737 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -67.735 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -84.884 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1018.410415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.410415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.410415 (E_RNA) where: Base-Base interactions energy: -591.185 where: short stacking energy: -260.433 Base-Backbone interact. energy: 0.204 local terms energy: -301.429667 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -62.252 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -817.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.286149 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -221.156 Base-Backbone interact. energy: -2.137 local terms energy: -256.449835 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -43.960 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -754.550114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.550114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.350114 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.723 local terms energy: -254.992157 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -721.197697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.197697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797697 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -165.385 Base-Backbone interact. energy: 4.464 local terms energy: -246.472345 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1403.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.665159 (E_RNA) where: Base-Base interactions energy: -906.527 where: short stacking energy: -365.739 Base-Backbone interact. energy: -2.886 local terms energy: -371.252325 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -70.961 flat angles C4'-P-C4' energy: -78.533 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -102.521 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: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1338.280883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.280883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.080883 (E_RNA) where: Base-Base interactions energy: -848.590 where: short stacking energy: -351.971 Base-Backbone interact. energy: -1.573 local terms energy: -372.917507 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -106.414 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: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1331.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.485893 (E_RNA) where: Base-Base interactions energy: -852.325 where: short stacking energy: -351.756 Base-Backbone interact. energy: 0.261 local terms energy: -366.421765 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -101.167 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1252.030263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.030263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.830263 (E_RNA) where: Base-Base interactions energy: -769.430 where: short stacking energy: -319.061 Base-Backbone interact. energy: -2.508 local terms energy: -355.892353 where: bonds (distance) C4'-P energy: -63.977 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -84.059 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1147.398890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.398890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.198890 (E_RNA) where: Base-Base interactions energy: -696.863 where: short stacking energy: -285.395 Base-Backbone interact. energy: -1.427 local terms energy: -324.908879 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -81.350 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1083.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.198515 (E_RNA) where: Base-Base interactions energy: -645.017 where: short stacking energy: -306.837 Base-Backbone interact. energy: -2.511 local terms energy: -322.670893 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -998.502692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.502692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.702692 (E_RNA) where: Base-Base interactions energy: -610.405 where: short stacking energy: -256.844 Base-Backbone interact. energy: 3.699 local terms energy: -272.996239 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -763.427956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.027956 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.795 local terms energy: -261.701853 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -759.779077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.779077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.579077 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -178.719 Base-Backbone interact. energy: 1.189 local terms energy: -255.701856 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -26.174 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -738.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.639294 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -168.133 Base-Backbone interact. energy: -2.075 local terms energy: -242.814534 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1392.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.733481 (E_RNA) where: Base-Base interactions energy: -882.544 where: short stacking energy: -357.862 Base-Backbone interact. energy: -3.769 local terms energy: -382.420226 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -96.954 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: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1352.594005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.594005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.394005 (E_RNA) where: Base-Base interactions energy: -854.953 where: short stacking energy: -374.807 Base-Backbone interact. energy: -2.241 local terms energy: -380.199552 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -104.764 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1373.808019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.808019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.408019 (E_RNA) where: Base-Base interactions energy: -875.819 where: short stacking energy: -359.044 Base-Backbone interact. energy: -1.349 local terms energy: -383.239799 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -104.181 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1261.783178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.783178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.983178 (E_RNA) where: Base-Base interactions energy: -788.071 where: short stacking energy: -321.960 Base-Backbone interact. energy: 0.193 local terms energy: -346.106048 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1150.328299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.328299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.928299 (E_RNA) where: Base-Base interactions energy: -697.582 where: short stacking energy: -292.165 Base-Backbone interact. energy: -1.019 local terms energy: -329.326857 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -83.032 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1058.186954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.186954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.586954 (E_RNA) where: Base-Base interactions energy: -610.042 where: short stacking energy: -263.180 Base-Backbone interact. energy: -1.316 local terms energy: -317.228622 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1068.802052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.802052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.602052 (E_RNA) where: Base-Base interactions energy: -648.605 where: short stacking energy: -278.782 Base-Backbone interact. energy: -1.956 local terms energy: -303.040668 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -65.454 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -70.001 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -785.799397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.799397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.399397 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -203.833 Base-Backbone interact. energy: 0.288 local terms energy: -281.237365 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -763.732494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132494 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -208.738 Base-Backbone interact. energy: -0.770 local terms energy: -246.309675 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -34.206 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -721.699605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.699605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899605 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -166.002 Base-Backbone interact. energy: 0.737 local terms energy: -234.716662 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1383.366888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.366888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.166888 (E_RNA) where: Base-Base interactions energy: -881.082 where: short stacking energy: -340.020 Base-Backbone interact. energy: -0.570 local terms energy: -377.515445 where: bonds (distance) C4'-P energy: -71.837 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -91.635 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1341.378357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.378357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.178357 (E_RNA) where: Base-Base interactions energy: -831.772 where: short stacking energy: -375.193 Base-Backbone interact. energy: -1.221 local terms energy: -393.185460 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -109.666 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1367.759456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.759456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.559456 (E_RNA) where: Base-Base interactions energy: -874.059 where: short stacking energy: -353.390 Base-Backbone interact. energy: 0.233 local terms energy: -378.733059 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -109.339 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1262.838812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.838812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.638812 (E_RNA) where: Base-Base interactions energy: -790.352 where: short stacking energy: -335.820 Base-Backbone interact. energy: -1.195 local terms energy: -347.090974 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -64.714 flat angles C4'-P-C4' energy: -76.705 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -83.973 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1161.160590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.160590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.560590 (E_RNA) where: Base-Base interactions energy: -697.433 where: short stacking energy: -290.612 Base-Backbone interact. energy: -2.862 local terms energy: -340.266003 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -72.700 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -72.805 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1074.930519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.930519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.530519 (E_RNA) where: Base-Base interactions energy: -628.360 where: short stacking energy: -254.521 Base-Backbone interact. energy: -0.952 local terms energy: -323.218435 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -70.662 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1025.054814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.054814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.854814 (E_RNA) where: Base-Base interactions energy: -604.762 where: short stacking energy: -246.629 Base-Backbone interact. energy: -0.935 local terms energy: -304.157589 where: bonds (distance) C4'-P energy: -58.148 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -53.658 tors. eta vs tors. theta energy: -64.202 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -813.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900414 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -194.069 Base-Backbone interact. energy: -1.448 local terms energy: -278.800144 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -52.776 tors. eta vs tors. theta energy: -33.499 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -767.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117995 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.889 local terms energy: -245.727644 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -711.962405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.962405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562405 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -180.626 Base-Backbone interact. energy: -0.376 local terms energy: -234.865363 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -30.993 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: 151 Temperature: 0.900000 Total energy: -1381.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.295607 (E_RNA) where: Base-Base interactions energy: -877.668 where: short stacking energy: -339.751 Base-Backbone interact. energy: -0.899 local terms energy: -380.728830 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -87.888 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -89.452 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1377.772739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.772739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.372739 (E_RNA) where: Base-Base interactions energy: -882.699 where: short stacking energy: -366.211 Base-Backbone interact. energy: -0.469 local terms energy: -381.205537 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -59.073 tors. eta vs tors. theta energy: -109.994 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1319.184884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.784884 (E_RNA) where: Base-Base interactions energy: -818.949 where: short stacking energy: -371.771 Base-Backbone interact. energy: -0.383 local terms energy: -386.453114 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -88.154 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -105.588 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1249.133012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.133012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.533012 (E_RNA) where: Base-Base interactions energy: -773.732 where: short stacking energy: -327.407 Base-Backbone interact. energy: -0.683 local terms energy: -345.117983 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -91.337 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1167.725127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.725127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.525127 (E_RNA) where: Base-Base interactions energy: -725.443 where: short stacking energy: -311.932 Base-Backbone interact. energy: 1.295 local terms energy: -319.377065 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1084.923249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.923249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.523249 (E_RNA) where: Base-Base interactions energy: -655.003 where: short stacking energy: -266.619 Base-Backbone interact. energy: 2.333 local terms energy: -309.852728 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -68.104 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -61.130 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1020.468657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.468657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.868657 (E_RNA) where: Base-Base interactions energy: -598.346 where: short stacking energy: -245.012 Base-Backbone interact. energy: 0.289 local terms energy: -310.811650 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -59.651 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -796.949386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.949386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.349386 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -212.930 Base-Backbone interact. energy: -0.716 local terms energy: -265.263497 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -59.952 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -52.696 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -761.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.991568 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -166.647 Base-Backbone interact. energy: 0.582 local terms energy: -248.080329 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -30.987 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -725.262269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.262269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062269 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -171.926 Base-Backbone interact. energy: 1.294 local terms energy: -249.213164 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -72.600 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1408.264497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.264497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.064497 (E_RNA) where: Base-Base interactions energy: -894.065 where: short stacking energy: -362.268 Base-Backbone interact. energy: -0.690 local terms energy: -398.308899 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -86.994 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -107.312 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1361.408921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.408921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.208921 (E_RNA) where: Base-Base interactions energy: -862.389 where: short stacking energy: -357.563 Base-Backbone interact. energy: -0.299 local terms energy: -374.521059 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -76.046 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -47.487 tors. eta vs tors. theta energy: -97.790 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1313.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.108816 (E_RNA) where: Base-Base interactions energy: -813.732 where: short stacking energy: -361.128 Base-Backbone interact. energy: -0.740 local terms energy: -387.637292 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -80.130 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -113.306 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1265.002931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.002931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.402931 (E_RNA) where: Base-Base interactions energy: -764.509 where: short stacking energy: -320.730 Base-Backbone interact. energy: -1.437 local terms energy: -369.457591 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -67.109 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -95.443 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1182.758446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.758446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.158446 (E_RNA) where: Base-Base interactions energy: -717.364 where: short stacking energy: -303.658 Base-Backbone interact. energy: 0.835 local terms energy: -345.629589 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -80.250 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1071.449419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.449419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.849419 (E_RNA) where: Base-Base interactions energy: -630.293 where: short stacking energy: -292.090 Base-Backbone interact. energy: -1.869 local terms energy: -309.687847 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -77.799 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1013.923030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.923030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.723030 (E_RNA) where: Base-Base interactions energy: -608.752 where: short stacking energy: -261.884 Base-Backbone interact. energy: -0.467 local terms energy: -289.503163 where: bonds (distance) C4'-P energy: -58.330 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -58.456 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -766.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.609625 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -182.016 Base-Backbone interact. energy: -1.352 local terms energy: -276.692379 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -47.157 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -737.446050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.446050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.046050 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.892 local terms energy: -252.065560 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -745.323068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.323068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723068 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -185.053 Base-Backbone interact. energy: 0.319 local terms energy: -239.883924 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1402.919790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.919790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.719790 (E_RNA) where: Base-Base interactions energy: -914.617 where: short stacking energy: -365.505 Base-Backbone interact. energy: -2.317 local terms energy: -370.785892 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -101.153 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1340.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.237817 (E_RNA) where: Base-Base interactions energy: -823.222 where: short stacking energy: -371.647 Base-Backbone interact. energy: -2.464 local terms energy: -401.551512 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -85.746 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -109.582 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1342.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.848052 (E_RNA) where: Base-Base interactions energy: -872.148 where: short stacking energy: -337.087 Base-Backbone interact. energy: -5.219 local terms energy: -344.481234 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -79.826 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1251.399378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.399378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.599378 (E_RNA) where: Base-Base interactions energy: -792.765 where: short stacking energy: -340.508 Base-Backbone interact. energy: -1.829 local terms energy: -329.005416 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -91.546 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1139.739720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.739720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.739720 (E_RNA) where: Base-Base interactions energy: -711.795 where: short stacking energy: -289.597 Base-Backbone interact. energy: 0.486 local terms energy: -302.430937 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -62.482 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -67.201 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1085.383464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.383464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.983464 (E_RNA) where: Base-Base interactions energy: -656.273 where: short stacking energy: -276.654 Base-Backbone interact. energy: -1.431 local terms energy: -314.279471 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1068.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.640276 (E_RNA) where: Base-Base interactions energy: -619.413 where: short stacking energy: -274.714 Base-Backbone interact. energy: -3.828 local terms energy: -321.398937 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -83.160 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -762.181866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.181866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.781866 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -186.531 Base-Backbone interact. energy: 6.106 local terms energy: -268.942335 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -751.935459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.935459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.135459 (E_RNA) where: Base-Base interactions energy: -373.620 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.111 local terms energy: -268.405169 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -732.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.162915 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -176.286 Base-Backbone interact. energy: -1.345 local terms energy: -245.510391 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1413.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.162184 (E_RNA) where: Base-Base interactions energy: -901.394 where: short stacking energy: -367.604 Base-Backbone interact. energy: 0.424 local terms energy: -397.192759 where: bonds (distance) C4'-P energy: -79.608 bonds (distance) P-C4' energy: -73.886 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -63.759 tors. eta vs tors. theta energy: -103.555 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1330.901649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.901649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.701649 (E_RNA) where: Base-Base interactions energy: -825.467 where: short stacking energy: -370.742 Base-Backbone interact. energy: -1.796 local terms energy: -388.438087 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -71.287 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -112.723 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1319.875785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.875785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.675785 (E_RNA) where: Base-Base interactions energy: -835.143 where: short stacking energy: -338.363 Base-Backbone interact. energy: -3.100 local terms energy: -357.432656 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -83.245 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -93.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1278.935360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.935360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.935360 (E_RNA) where: Base-Base interactions energy: -788.822 where: short stacking energy: -326.427 Base-Backbone interact. energy: -0.116 local terms energy: -363.997183 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -93.101 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1117.171583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.171583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.571583 (E_RNA) where: Base-Base interactions energy: -661.225 where: short stacking energy: -301.649 Base-Backbone interact. energy: -1.337 local terms energy: -343.009326 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -91.051 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1153.910170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.910170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.710170 (E_RNA) where: Base-Base interactions energy: -717.818 where: short stacking energy: -303.277 Base-Backbone interact. energy: -1.657 local terms energy: -310.234268 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -66.386 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -75.666 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1055.762755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.762755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.962755 (E_RNA) where: Base-Base interactions energy: -625.020 where: short stacking energy: -278.144 Base-Backbone interact. energy: 1.059 local terms energy: -313.001511 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -790.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.945730 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -204.091 Base-Backbone interact. energy: 1.364 local terms energy: -275.711475 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -47.282 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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -772.389283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.389283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.789283 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -175.611 Base-Backbone interact. energy: 0.873 local terms energy: -255.513494 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -66.149 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -724.843492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.843492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.843492 (E_RNA) where: Base-Base interactions energy: -386.671 where: short stacking energy: -172.205 Base-Backbone interact. energy: 4.337 local terms energy: -234.508727 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -42.963 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1414.352263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.352263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.152263 (E_RNA) where: Base-Base interactions energy: -922.045 where: short stacking energy: -381.776 Base-Backbone interact. energy: -0.989 local terms energy: -376.118780 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -105.460 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: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1345.917241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.917241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.717241 (E_RNA) where: Base-Base interactions energy: -855.576 where: short stacking energy: -372.801 Base-Backbone interact. energy: -0.448 local terms energy: -374.692819 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -101.189 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1330.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.145629 (E_RNA) where: Base-Base interactions energy: -865.992 where: short stacking energy: -346.510 Base-Backbone interact. energy: -3.574 local terms energy: -340.579731 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1213.906198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.906198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.906198 (E_RNA) where: Base-Base interactions energy: -739.600 where: short stacking energy: -298.641 Base-Backbone interact. energy: -0.925 local terms energy: -347.380781 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -85.804 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1134.095161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.095161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.695161 (E_RNA) where: Base-Base interactions energy: -666.436 where: short stacking energy: -293.449 Base-Backbone interact. energy: -2.266 local terms energy: -351.993297 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -47.487 tors. eta vs tors. theta energy: -78.958 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1146.790348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.790348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.590348 (E_RNA) where: Base-Base interactions energy: -707.390 where: short stacking energy: -292.619 Base-Backbone interact. energy: -0.278 local terms energy: -314.922700 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -69.272 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -69.350 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1062.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.903625 (E_RNA) where: Base-Base interactions energy: -620.362 where: short stacking energy: -267.503 Base-Backbone interact. energy: -1.900 local terms energy: -312.642030 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -795.667930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.667930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.067930 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.891 local terms energy: -255.159300 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -32.629 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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -733.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.306568 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -182.400 Base-Backbone interact. energy: 3.789 local terms energy: -254.686926 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -722.983582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.983582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383582 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.833 local terms energy: -232.482766 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1395.091294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.091294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.691294 (E_RNA) where: Base-Base interactions energy: -892.870 where: short stacking energy: -362.101 Base-Backbone interact. energy: -3.156 local terms energy: -385.664795 where: bonds (distance) C4'-P energy: -77.538 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -81.837 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -103.944 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1344.229386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.229386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.629386 (E_RNA) where: Base-Base interactions energy: -833.218 where: short stacking energy: -360.207 Base-Backbone interact. energy: -2.113 local terms energy: -397.298848 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -111.195 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1335.403789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.403789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.803789 (E_RNA) where: Base-Base interactions energy: -837.015 where: short stacking energy: -328.375 Base-Backbone interact. energy: -4.933 local terms energy: -372.856074 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -93.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1268.834286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.834286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.234286 (E_RNA) where: Base-Base interactions energy: -792.649 where: short stacking energy: -336.297 Base-Backbone interact. energy: -4.703 local terms energy: -341.882406 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -76.644 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -91.425 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1166.445431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.445431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.445431 (E_RNA) where: Base-Base interactions energy: -714.377 where: short stacking energy: -296.016 Base-Backbone interact. energy: 1.169 local terms energy: -327.237312 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -69.897 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1134.485381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.485381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.685381 (E_RNA) where: Base-Base interactions energy: -678.998 where: short stacking energy: -297.042 Base-Backbone interact. energy: -1.853 local terms energy: -343.834277 where: bonds (distance) C4'-P energy: -63.243 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -84.633 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1067.188535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.188535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.588535 (E_RNA) where: Base-Base interactions energy: -630.308 where: short stacking energy: -269.673 Base-Backbone interact. energy: -2.871 local terms energy: -304.409938 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -819.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539690 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -214.265 Base-Backbone interact. energy: 0.973 local terms energy: -254.338606 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -772.829225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.829225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.629225 (E_RNA) where: Base-Base interactions energy: -421.820 where: short stacking energy: -179.418 Base-Backbone interact. energy: 0.247 local terms energy: -236.056232 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -37.170 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -737.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.031650 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -165.397 Base-Backbone interact. energy: 2.441 local terms energy: -249.536850 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1400.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.372143 (E_RNA) where: Base-Base interactions energy: -893.445 where: short stacking energy: -370.501 Base-Backbone interact. energy: -3.008 local terms energy: -390.918956 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -70.979 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -113.484 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1341.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.043746 (E_RNA) where: Base-Base interactions energy: -834.238 where: short stacking energy: -374.787 Base-Backbone interact. energy: -0.235 local terms energy: -397.570232 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -117.359 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1357.214375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.014375 (E_RNA) where: Base-Base interactions energy: -868.096 where: short stacking energy: -346.972 Base-Backbone interact. energy: -1.578 local terms energy: -363.339970 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -57.795 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1245.837857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.837857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.037857 (E_RNA) where: Base-Base interactions energy: -774.663 where: short stacking energy: -319.432 Base-Backbone interact. energy: 0.091 local terms energy: -343.466195 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1155.146119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.146119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.346119 (E_RNA) where: Base-Base interactions energy: -706.794 where: short stacking energy: -285.161 Base-Backbone interact. energy: -1.216 local terms energy: -319.335348 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1102.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.083198 (E_RNA) where: Base-Base interactions energy: -644.440 where: short stacking energy: -281.738 Base-Backbone interact. energy: -2.600 local terms energy: -328.043752 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -84.134 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1021.645200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.645200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.045200 (E_RNA) where: Base-Base interactions energy: -599.168 where: short stacking energy: -253.135 Base-Backbone interact. energy: -0.721 local terms energy: -310.156671 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -77.275 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -835.840865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.840865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.240865 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -210.858 Base-Backbone interact. energy: 0.356 local terms energy: -261.542584 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -39.969 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -791.778933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.778933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.978933 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -188.018 Base-Backbone interact. energy: -1.117 local terms energy: -268.392082 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -731.027296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.027296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427296 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -181.813 Base-Backbone interact. energy: -0.691 local terms energy: -227.142971 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1389.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.362332 (E_RNA) where: Base-Base interactions energy: -888.527 where: short stacking energy: -369.241 Base-Backbone interact. energy: 3.486 local terms energy: -389.321014 where: bonds (distance) C4'-P energy: -73.125 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -82.221 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -110.042 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1352.636775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.636775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.436775 (E_RNA) where: Base-Base interactions energy: -832.660 where: short stacking energy: -371.451 Base-Backbone interact. energy: 0.006 local terms energy: -404.783022 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -92.058 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -113.857 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1293.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.581182 (E_RNA) where: Base-Base interactions energy: -789.837 where: short stacking energy: -339.771 Base-Backbone interact. energy: -0.571 local terms energy: -373.173416 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -74.385 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1327.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.033772 (E_RNA) where: Base-Base interactions energy: -843.358 where: short stacking energy: -346.245 Base-Backbone interact. energy: 1.088 local terms energy: -360.764082 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -93.003 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: 158 Temperature: 1.100000 Total energy: -1197.978784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.978784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.178784 (E_RNA) where: Base-Base interactions energy: -735.445 where: short stacking energy: -313.986 Base-Backbone interact. energy: -1.526 local terms energy: -333.207806 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -87.137 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1122.884129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.884129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.084129 (E_RNA) where: Base-Base interactions energy: -678.623 where: short stacking energy: -278.193 Base-Backbone interact. energy: 0.056 local terms energy: -316.516948 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -71.792 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1010.022211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.022211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.622211 (E_RNA) where: Base-Base interactions energy: -594.245 where: short stacking energy: -256.463 Base-Backbone interact. energy: -2.308 local terms energy: -300.069028 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -820.384832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.384832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.584832 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -196.589 Base-Backbone interact. energy: 0.723 local terms energy: -271.165384 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -758.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.825365 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -201.099 Base-Backbone interact. energy: -0.708 local terms energy: -251.692952 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -44.113 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -712.587585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.587585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987585 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -163.135 Base-Backbone interact. energy: -1.603 local terms energy: -230.758393 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1392.792995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.792995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.392995 (E_RNA) where: Base-Base interactions energy: -884.740 where: short stacking energy: -374.686 Base-Backbone interact. energy: -1.159 local terms energy: -393.494521 where: bonds (distance) C4'-P energy: -78.541 bonds (distance) P-C4' energy: -78.908 flat angles C4'-P-C4' energy: -72.911 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -104.627 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1350.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.014573 (E_RNA) where: Base-Base interactions energy: -837.253 where: short stacking energy: -362.965 Base-Backbone interact. energy: -1.559 local terms energy: -396.202660 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -78.788 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -116.889 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1308.803472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.803472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.403472 (E_RNA) where: Base-Base interactions energy: -821.184 where: short stacking energy: -358.396 Base-Backbone interact. energy: -1.411 local terms energy: -363.808704 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -100.668 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1344.331158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.331158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.931158 (E_RNA) where: Base-Base interactions energy: -843.748 where: short stacking energy: -333.584 Base-Backbone interact. energy: -2.169 local terms energy: -376.014342 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -83.814 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -96.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1208.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.512707 (E_RNA) where: Base-Base interactions energy: -755.356 where: short stacking energy: -303.732 Base-Backbone interact. energy: 0.102 local terms energy: -329.258325 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -69.519 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1062.101721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.101721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.301721 (E_RNA) where: Base-Base interactions energy: -632.158 where: short stacking energy: -246.424 Base-Backbone interact. energy: 0.547 local terms energy: -302.690247 where: bonds (distance) C4'-P energy: -69.822 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -50.471 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1010.724746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.724746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.924746 (E_RNA) where: Base-Base interactions energy: -581.416 where: short stacking energy: -243.858 Base-Backbone interact. energy: 0.961 local terms energy: -320.469242 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -71.547 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -833.546819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.546819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.346819 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -191.843 Base-Backbone interact. energy: -1.695 local terms energy: -276.980709 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -72.311 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -44.397 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -792.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.211715 (E_RNA) where: Base-Base interactions energy: -422.681 where: short stacking energy: -190.520 Base-Backbone interact. energy: 1.712 local terms energy: -261.241840 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -719.838901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438901 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -188.974 Base-Backbone interact. energy: 4.497 local terms energy: -214.795035 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1401.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.248253 (E_RNA) where: Base-Base interactions energy: -895.408 where: short stacking energy: -367.059 Base-Backbone interact. energy: -1.754 local terms energy: -389.085983 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -105.232 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1350.971423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.971423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.771423 (E_RNA) where: Base-Base interactions energy: -859.388 where: short stacking energy: -392.840 Base-Backbone interact. energy: -1.584 local terms energy: -374.798879 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -70.984 flat angles C4'-P-C4' energy: -78.977 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -112.803 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1312.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.268311 (E_RNA) where: Base-Base interactions energy: -840.576 where: short stacking energy: -332.938 Base-Backbone interact. energy: -0.673 local terms energy: -354.019377 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -73.843 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -89.434 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1271.131102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.131102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.131102 (E_RNA) where: Base-Base interactions energy: -788.424 where: short stacking energy: -341.627 Base-Backbone interact. energy: -3.295 local terms energy: -353.411931 where: bonds (distance) C4'-P energy: -72.011 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -47.911 tors. eta vs tors. theta energy: -93.681 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1170.716552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.716552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.116552 (E_RNA) where: Base-Base interactions energy: -717.893 where: short stacking energy: -307.885 Base-Backbone interact. energy: -0.079 local terms energy: -332.144693 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -68.252 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1101.301825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.301825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.701825 (E_RNA) where: Base-Base interactions energy: -660.046 where: short stacking energy: -252.548 Base-Backbone interact. energy: 0.232 local terms energy: -311.887892 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -989.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.504387 (E_RNA) where: Base-Base interactions energy: -559.556 where: short stacking energy: -261.833 Base-Backbone interact. energy: -0.844 local terms energy: -316.103742 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -913.705716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.705716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.505716 (E_RNA) where: Base-Base interactions energy: -516.087 where: short stacking energy: -223.649 Base-Backbone interact. energy: -0.272 local terms energy: -282.146542 where: bonds (distance) C4'-P energy: -68.469 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -44.710 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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -750.412309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.012309 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -157.598 Base-Backbone interact. energy: -1.725 local terms energy: -246.169193 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -26.540 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -736.475243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.475243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.875243 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -167.187 Base-Backbone interact. energy: 0.203 local terms energy: -233.429877 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -67.593 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1403.173743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.173743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.973743 (E_RNA) where: Base-Base interactions energy: -878.915 where: short stacking energy: -365.221 Base-Backbone interact. energy: 1.463 local terms energy: -410.522494 where: bonds (distance) C4'-P energy: -79.841 bonds (distance) P-C4' energy: -78.236 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -102.808 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1366.597772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.597772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.197772 (E_RNA) where: Base-Base interactions energy: -857.402 where: short stacking energy: -391.687 Base-Backbone interact. energy: -1.485 local terms energy: -394.309969 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -73.042 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -117.808 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1330.231972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.231972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.831972 (E_RNA) where: Base-Base interactions energy: -851.006 where: short stacking energy: -340.809 Base-Backbone interact. energy: -3.484 local terms energy: -353.341100 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1270.195178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.195178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.795178 (E_RNA) where: Base-Base interactions energy: -784.834 where: short stacking energy: -340.817 Base-Backbone interact. energy: 1.884 local terms energy: -364.844894 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -70.483 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -102.051 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1180.429677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.429677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.429677 (E_RNA) where: Base-Base interactions energy: -718.623 where: short stacking energy: -312.705 Base-Backbone interact. energy: -0.527 local terms energy: -335.279373 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -86.891 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1154.545651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.545651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.745651 (E_RNA) where: Base-Base interactions energy: -700.254 where: short stacking energy: -280.249 Base-Backbone interact. energy: 1.749 local terms energy: -328.240690 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -73.339 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -78.300 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -985.372779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.372779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.972779 (E_RNA) where: Base-Base interactions energy: -569.275 where: short stacking energy: -243.709 Base-Backbone interact. energy: -0.479 local terms energy: -293.218584 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -880.859544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.859544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.859544 (E_RNA) where: Base-Base interactions energy: -506.007 where: short stacking energy: -212.858 Base-Backbone interact. energy: -1.070 local terms energy: -265.782416 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -38.101 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: 161 Temperature: 1.300000 Total energy: -739.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.021880 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -189.096 Base-Backbone interact. energy: 2.766 local terms energy: -238.449277 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -735.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.756278 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -185.844 Base-Backbone interact. energy: -0.967 local terms energy: -238.115826 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -27.110 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1380.069486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.069486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.069486 (E_RNA) where: Base-Base interactions energy: -857.361 where: short stacking energy: -370.500 Base-Backbone interact. energy: -1.881 local terms energy: -412.827806 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -76.535 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -110.418 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1405.178711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.178711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.778711 (E_RNA) where: Base-Base interactions energy: -910.040 where: short stacking energy: -368.633 Base-Backbone interact. energy: -1.292 local terms energy: -380.446737 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -105.659 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1347.034476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.034476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.634476 (E_RNA) where: Base-Base interactions energy: -851.855 where: short stacking energy: -330.794 Base-Backbone interact. energy: -0.008 local terms energy: -372.771161 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -77.010 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -94.296 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1251.777523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.777523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.377523 (E_RNA) where: Base-Base interactions energy: -773.426 where: short stacking energy: -337.677 Base-Backbone interact. energy: 5.636 local terms energy: -361.587631 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -74.331 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -100.493 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1190.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.620137 (E_RNA) where: Base-Base interactions energy: -738.037 where: short stacking energy: -331.579 Base-Backbone interact. energy: 1.565 local terms energy: -330.147557 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -92.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1116.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.715570 (E_RNA) where: Base-Base interactions energy: -676.711 where: short stacking energy: -262.231 Base-Backbone interact. energy: -2.044 local terms energy: -313.960642 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -72.491 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1038.546891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.746891 (E_RNA) where: Base-Base interactions energy: -629.113 where: short stacking energy: -259.341 Base-Backbone interact. energy: 0.170 local terms energy: -281.803560 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -896.962440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.962440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.762440 (E_RNA) where: Base-Base interactions energy: -508.960 where: short stacking energy: -221.918 Base-Backbone interact. energy: -1.429 local terms energy: -271.373291 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -41.970 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -756.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.243855 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -193.075 Base-Backbone interact. energy: 0.040 local terms energy: -241.794504 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -736.827619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.827619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.427619 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -167.299 Base-Backbone interact. energy: -1.651 local terms energy: -256.004467 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1384.069877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.069877 (E_RNA) where: Base-Base interactions energy: -876.388 where: short stacking energy: -390.340 Base-Backbone interact. energy: -0.793 local terms energy: -398.889066 where: bonds (distance) C4'-P energy: -75.272 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -117.479 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1391.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.681239 (E_RNA) where: Base-Base interactions energy: -898.439 where: short stacking energy: -371.322 Base-Backbone interact. energy: -1.640 local terms energy: -377.602201 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -74.810 flat angles C4'-P-C4' energy: -73.734 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -108.690 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1357.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.831412 (E_RNA) where: Base-Base interactions energy: -878.901 where: short stacking energy: -336.936 Base-Backbone interact. energy: -3.277 local terms energy: -354.653100 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -95.928 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1238.707668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.707668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.107668 (E_RNA) where: Base-Base interactions energy: -757.233 where: short stacking energy: -308.338 Base-Backbone interact. energy: 0.456 local terms energy: -361.330190 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1137.743007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.743007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.143007 (E_RNA) where: Base-Base interactions energy: -692.680 where: short stacking energy: -285.825 Base-Backbone interact. energy: -1.875 local terms energy: -322.587336 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -78.147 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1131.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.423282 (E_RNA) where: Base-Base interactions energy: -682.417 where: short stacking energy: -287.948 Base-Backbone interact. energy: 2.821 local terms energy: -323.826576 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -75.484 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1005.371212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.371212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.571212 (E_RNA) where: Base-Base interactions energy: -591.141 where: short stacking energy: -250.059 Base-Backbone interact. energy: -0.888 local terms energy: -285.542818 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -897.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.536407 (E_RNA) where: Base-Base interactions energy: -499.957 where: short stacking energy: -223.269 Base-Backbone interact. energy: 1.295 local terms energy: -288.873535 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -815.937516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.937516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.537516 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -202.647 Base-Backbone interact. energy: 8.497 local terms energy: -263.043680 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -738.951410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.951410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.551410 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -185.112 Base-Backbone interact. energy: -1.646 local terms energy: -231.937162 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1414.321523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.321523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.121523 (E_RNA) where: Base-Base interactions energy: -910.069 where: short stacking energy: -366.185 Base-Backbone interact. energy: -2.259 local terms energy: -386.793536 where: bonds (distance) C4'-P energy: -73.722 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -110.766 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1360.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.422856 (E_RNA) where: Base-Base interactions energy: -861.638 where: short stacking energy: -391.526 Base-Backbone interact. energy: -0.802 local terms energy: -382.983181 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -115.540 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1314.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.431062 (E_RNA) where: Base-Base interactions energy: -833.080 where: short stacking energy: -340.339 Base-Backbone interact. energy: 0.467 local terms energy: -362.818762 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -72.946 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1274.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.601174 (E_RNA) where: Base-Base interactions energy: -780.580 where: short stacking energy: -348.454 Base-Backbone interact. energy: -2.180 local terms energy: -367.841507 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -79.812 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -98.846 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: 164 Temperature: 1.100000 Total energy: -1157.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.583642 (E_RNA) where: Base-Base interactions energy: -700.353 where: short stacking energy: -310.480 Base-Backbone interact. energy: -1.513 local terms energy: -327.717858 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1148.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.350067 (E_RNA) where: Base-Base interactions energy: -703.470 where: short stacking energy: -288.583 Base-Backbone interact. energy: 4.004 local terms energy: -324.883890 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -69.796 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -72.552 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -947.176751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.176751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.576751 (E_RNA) where: Base-Base interactions energy: -518.844 where: short stacking energy: -238.187 Base-Backbone interact. energy: -0.652 local terms energy: -298.080305 where: bonds (distance) C4'-P energy: -67.107 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -76.138 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -846.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.051474 (E_RNA) where: Base-Base interactions energy: -471.333 where: short stacking energy: -221.698 Base-Backbone interact. energy: -1.054 local terms energy: -264.664281 where: bonds (distance) C4'-P energy: -63.723 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -818.326491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.326491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.926491 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.919 local terms energy: -265.556136 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -721.618967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.618967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218967 (E_RNA) where: Base-Base interactions energy: -364.524 where: short stacking energy: -174.341 Base-Backbone interact. energy: -1.404 local terms energy: -242.291042 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -65.427 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1408.397097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.397097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.197097 (E_RNA) where: Base-Base interactions energy: -919.268 where: short stacking energy: -374.738 Base-Backbone interact. energy: -0.822 local terms energy: -373.107164 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -107.188 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1353.678767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.678767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.078767 (E_RNA) where: Base-Base interactions energy: -847.080 where: short stacking energy: -363.661 Base-Backbone interact. energy: -1.426 local terms energy: -393.572773 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -85.799 flat angles P-C4'-P energy: -60.988 tors. eta vs tors. theta energy: -114.373 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1352.427840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.427840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.027840 (E_RNA) where: Base-Base interactions energy: -860.583 where: short stacking energy: -351.025 Base-Backbone interact. energy: 0.598 local terms energy: -370.043061 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1257.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.126876 (E_RNA) where: Base-Base interactions energy: -775.412 where: short stacking energy: -325.119 Base-Backbone interact. energy: -0.835 local terms energy: -356.879785 where: bonds (distance) C4'-P energy: -66.937 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -90.439 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: 165 Temperature: 1.100000 Total energy: -1150.422993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.422993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.422993 (E_RNA) where: Base-Base interactions energy: -712.342 where: short stacking energy: -301.392 Base-Backbone interact. energy: 0.480 local terms energy: -312.560906 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -67.760 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1116.340044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.340044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.340044 (E_RNA) where: Base-Base interactions energy: -704.373 where: short stacking energy: -280.644 Base-Backbone interact. energy: -0.161 local terms energy: -285.805711 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -76.374 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -996.792390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.792390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.992390 (E_RNA) where: Base-Base interactions energy: -558.527 where: short stacking energy: -253.884 Base-Backbone interact. energy: 0.774 local terms energy: -311.239460 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -854.154802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.154802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954802 (E_RNA) where: Base-Base interactions energy: -477.939 where: short stacking energy: -202.361 Base-Backbone interact. energy: -1.564 local terms energy: -268.451922 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -45.822 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -812.789055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.789055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.389055 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -202.532 Base-Backbone interact. energy: 2.129 local terms energy: -261.908068 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -797.840227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.840227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.640227 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -186.532 Base-Backbone interact. energy: -1.630 local terms energy: -282.365544 where: bonds (distance) C4'-P energy: -63.835 bonds (distance) P-C4' energy: -70.341 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -37.603 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1401.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.594474 (E_RNA) where: Base-Base interactions energy: -914.579 where: short stacking energy: -362.223 Base-Backbone interact. energy: 1.824 local terms energy: -373.839973 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -73.711 flat angles C4'-P-C4' energy: -80.214 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -104.144 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1346.780700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.780700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.580700 (E_RNA) where: Base-Base interactions energy: -839.495 where: short stacking energy: -369.879 Base-Backbone interact. energy: 0.809 local terms energy: -392.894938 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -112.777 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1359.885207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.885207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.485207 (E_RNA) where: Base-Base interactions energy: -871.452 where: short stacking energy: -343.285 Base-Backbone interact. energy: -2.438 local terms energy: -363.595798 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -97.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1244.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.404337 (E_RNA) where: Base-Base interactions energy: -776.653 where: short stacking energy: -324.590 Base-Backbone interact. energy: 1.046 local terms energy: -340.797891 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1157.457787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.457787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.057787 (E_RNA) where: Base-Base interactions energy: -715.452 where: short stacking energy: -279.962 Base-Backbone interact. energy: -0.019 local terms energy: -319.586180 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -76.988 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1124.810460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.810460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.610460 (E_RNA) where: Base-Base interactions energy: -691.496 where: short stacking energy: -300.074 Base-Backbone interact. energy: -1.569 local terms energy: -307.545036 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -68.621 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -71.411 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1011.256567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.256567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.456567 (E_RNA) where: Base-Base interactions energy: -582.031 where: short stacking energy: -261.068 Base-Backbone interact. energy: -1.480 local terms energy: -299.945069 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -832.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.028139 (E_RNA) where: Base-Base interactions energy: -447.608 where: short stacking energy: -190.392 Base-Backbone interact. energy: 2.825 local terms energy: -274.245673 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -48.793 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -801.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.672986 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -201.898 Base-Backbone interact. energy: -0.568 local terms energy: -266.734869 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -42.641 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -775.449257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.449257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.049257 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -202.055 Base-Backbone interact. energy: -1.607 local terms energy: -219.457638 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1404.251245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.251245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.851245 (E_RNA) where: Base-Base interactions energy: -886.497 where: short stacking energy: -378.995 Base-Backbone interact. energy: -0.631 local terms energy: -403.723658 where: bonds (distance) C4'-P energy: -76.192 bonds (distance) P-C4' energy: -81.614 flat angles C4'-P-C4' energy: -83.247 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -110.412 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1367.595066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.595066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.995066 (E_RNA) where: Base-Base interactions energy: -865.711 where: short stacking energy: -391.726 Base-Backbone interact. energy: -1.353 local terms energy: -388.931580 where: bonds (distance) C4'-P energy: -72.361 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -114.343 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1311.572112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.572112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.172112 (E_RNA) where: Base-Base interactions energy: -845.182 where: short stacking energy: -332.242 Base-Backbone interact. energy: -1.951 local terms energy: -342.039159 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -77.555 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1259.661864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.661864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.861864 (E_RNA) where: Base-Base interactions energy: -792.864 where: short stacking energy: -324.294 Base-Backbone interact. energy: 0.117 local terms energy: -339.115435 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -79.321 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1166.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.354881 (E_RNA) where: Base-Base interactions energy: -736.355 where: short stacking energy: -286.528 Base-Backbone interact. energy: -2.243 local terms energy: -299.756404 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1122.868427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.868427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.668427 (E_RNA) where: Base-Base interactions energy: -669.907 where: short stacking energy: -282.312 Base-Backbone interact. energy: -0.349 local terms energy: -328.412903 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -72.450 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1020.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.935963 (E_RNA) where: Base-Base interactions energy: -596.924 where: short stacking energy: -276.122 Base-Backbone interact. energy: -0.861 local terms energy: -298.151059 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -846.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.398492 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -209.220 Base-Backbone interact. energy: 0.650 local terms energy: -278.220811 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -44.428 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: 167 Temperature: 1.300000 Total energy: -735.545511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.545511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.945511 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -156.402 Base-Backbone interact. energy: 0.633 local terms energy: -273.113788 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -32.380 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -775.291126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.291126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.691126 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -207.437 Base-Backbone interact. energy: -2.041 local terms energy: -227.072461 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1395.356349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.156349 (E_RNA) where: Base-Base interactions energy: -887.959 where: short stacking energy: -372.364 Base-Backbone interact. energy: -2.676 local terms energy: -389.521575 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -82.032 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -107.684 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1360.215070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.215070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.415070 (E_RNA) where: Base-Base interactions energy: -860.552 where: short stacking energy: -381.033 Base-Backbone interact. energy: -0.343 local terms energy: -389.520196 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -83.919 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -114.602 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1310.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.345130 (E_RNA) where: Base-Base interactions energy: -839.768 where: short stacking energy: -336.805 Base-Backbone interact. energy: -3.353 local terms energy: -345.224661 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -51.090 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1263.345370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.345370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.345370 (E_RNA) where: Base-Base interactions energy: -798.815 where: short stacking energy: -345.343 Base-Backbone interact. energy: -1.209 local terms energy: -337.321386 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -87.828 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1148.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.699571 (E_RNA) where: Base-Base interactions energy: -704.541 where: short stacking energy: -281.184 Base-Backbone interact. energy: -0.895 local terms energy: -313.263834 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1098.967719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.967719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.967719 (E_RNA) where: Base-Base interactions energy: -686.580 where: short stacking energy: -286.750 Base-Backbone interact. energy: -1.851 local terms energy: -284.536394 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -66.098 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -75.932 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1000.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.057778 (E_RNA) where: Base-Base interactions energy: -567.673 where: short stacking energy: -255.925 Base-Backbone interact. energy: -1.686 local terms energy: -303.699533 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -865.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.834426 (E_RNA) where: Base-Base interactions energy: -475.567 where: short stacking energy: -222.991 Base-Backbone interact. energy: -1.202 local terms energy: -277.065747 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -45.973 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -792.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.000417 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -196.185 Base-Backbone interact. energy: 1.637 local terms energy: -230.922066 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -31.591 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: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -731.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915872 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -195.690 Base-Backbone interact. energy: -1.386 local terms energy: -235.343277 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1405.688331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.688331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.488331 (E_RNA) where: Base-Base interactions energy: -911.589 where: short stacking energy: -371.682 Base-Backbone interact. energy: -3.426 local terms energy: -375.473654 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -105.301 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1336.344351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.344351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.544351 (E_RNA) where: Base-Base interactions energy: -836.942 where: short stacking energy: -358.384 Base-Backbone interact. energy: -2.019 local terms energy: -387.583271 where: bonds (distance) C4'-P energy: -74.887 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -81.787 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -107.206 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1323.975583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.175583 (E_RNA) where: Base-Base interactions energy: -855.638 where: short stacking energy: -332.814 Base-Backbone interact. energy: -0.532 local terms energy: -349.005874 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -92.098 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1238.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.762076 (E_RNA) where: Base-Base interactions energy: -751.969 where: short stacking energy: -291.899 Base-Backbone interact. energy: -3.546 local terms energy: -357.247563 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -82.640 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1133.194577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.194577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.394577 (E_RNA) where: Base-Base interactions energy: -670.558 where: short stacking energy: -263.208 Base-Backbone interact. energy: -2.693 local terms energy: -332.143510 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -75.817 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1113.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.040797 (E_RNA) where: Base-Base interactions energy: -671.430 where: short stacking energy: -294.484 Base-Backbone interact. energy: -0.827 local terms energy: -318.783917 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -74.351 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1038.985799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.985799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.585799 (E_RNA) where: Base-Base interactions energy: -615.377 where: short stacking energy: -263.312 Base-Backbone interact. energy: -0.790 local terms energy: -300.419660 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -845.511469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.511469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.511469 (E_RNA) where: Base-Base interactions energy: -464.908 where: short stacking energy: -225.188 Base-Backbone interact. energy: 1.986 local terms energy: -274.589462 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -48.608 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -812.138600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.138600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.338600 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -203.986 Base-Backbone interact. energy: -2.398 local terms energy: -253.589412 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -716.247676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.247676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847676 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -176.734 Base-Backbone interact. energy: -1.272 local terms energy: -231.844378 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1430.339985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.139985 (E_RNA) where: Base-Base interactions energy: -916.783 where: short stacking energy: -395.269 Base-Backbone interact. energy: -2.746 local terms energy: -395.611621 where: bonds (distance) C4'-P energy: -70.701 bonds (distance) P-C4' energy: -71.085 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -111.889 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1344.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.030452 (E_RNA) where: Base-Base interactions energy: -855.622 where: short stacking energy: -369.212 Base-Backbone interact. energy: -1.557 local terms energy: -373.851393 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -71.900 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -105.613 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1323.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.514102 (E_RNA) where: Base-Base interactions energy: -833.815 where: short stacking energy: -340.548 Base-Backbone interact. energy: -3.067 local terms energy: -364.631726 where: bonds (distance) C4'-P energy: -69.501 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -75.435 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -98.090 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1220.639142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.439142 (E_RNA) where: Base-Base interactions energy: -747.322 where: short stacking energy: -294.924 Base-Backbone interact. energy: -2.978 local terms energy: -346.139182 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -88.738 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1195.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.045250 (E_RNA) where: Base-Base interactions energy: -726.267 where: short stacking energy: -305.018 Base-Backbone interact. energy: -2.737 local terms energy: -340.041045 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -74.801 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1123.905978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.905978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.905978 (E_RNA) where: Base-Base interactions energy: -675.442 where: short stacking energy: -268.295 Base-Backbone interact. energy: -1.956 local terms energy: -320.507852 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -81.155 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -70.507 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1030.074884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.074884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.074884 (E_RNA) where: Base-Base interactions energy: -601.894 where: short stacking energy: -249.547 Base-Backbone interact. energy: -1.756 local terms energy: -300.424998 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -856.499182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.499182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.499182 (E_RNA) where: Base-Base interactions energy: -464.071 where: short stacking energy: -223.759 Base-Backbone interact. energy: -0.986 local terms energy: -283.442537 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -52.994 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: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -832.511565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.511565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.111565 (E_RNA) where: Base-Base interactions energy: -480.937 where: short stacking energy: -207.667 Base-Backbone interact. energy: -2.690 local terms energy: -235.485097 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -744.805292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.805292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.205292 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -167.950 Base-Backbone interact. energy: 1.079 local terms energy: -238.972059 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1393.847054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.847054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.647054 (E_RNA) where: Base-Base interactions energy: -889.657 where: short stacking energy: -366.524 Base-Backbone interact. energy: -1.324 local terms energy: -387.666232 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -75.063 flat angles C4'-P-C4' energy: -82.524 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -105.438 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1334.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.826646 (E_RNA) where: Base-Base interactions energy: -832.223 where: short stacking energy: -358.293 Base-Backbone interact. energy: -1.429 local terms energy: -389.174231 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -79.366 flat angles C4'-P-C4' energy: -78.956 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -107.383 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1296.132801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.132801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.132801 (E_RNA) where: Base-Base interactions energy: -819.269 where: short stacking energy: -321.005 Base-Backbone interact. energy: -0.052 local terms energy: -350.812668 where: bonds (distance) C4'-P energy: -68.143 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1228.125734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.125734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.525734 (E_RNA) where: Base-Base interactions energy: -751.736 where: short stacking energy: -304.323 Base-Backbone interact. energy: -1.027 local terms energy: -345.761872 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -71.385 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -84.613 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1169.477450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.477450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.677450 (E_RNA) where: Base-Base interactions energy: -702.856 where: short stacking energy: -296.143 Base-Backbone interact. energy: -1.277 local terms energy: -337.545065 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -78.770 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -77.594 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1124.068790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.068790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.268790 (E_RNA) where: Base-Base interactions energy: -686.298 where: short stacking energy: -280.783 Base-Backbone interact. energy: -1.854 local terms energy: -308.116571 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -72.277 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1034.117113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.117113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.117113 (E_RNA) where: Base-Base interactions energy: -581.580 where: short stacking energy: -258.488 Base-Backbone interact. energy: 0.835 local terms energy: -327.372005 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -78.846 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -864.363135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.363135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.963135 (E_RNA) where: Base-Base interactions energy: -485.662 where: short stacking energy: -222.834 Base-Backbone interact. energy: -1.773 local terms energy: -263.528946 where: bonds (distance) C4'-P energy: -62.375 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -806.680501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.680501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.880501 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -194.782 Base-Backbone interact. energy: -1.437 local terms energy: -273.419452 where: bonds (distance) C4'-P energy: -64.422 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -735.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459253 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.337 local terms energy: -249.086638 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1391.514335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.314335 (E_RNA) where: Base-Base interactions energy: -880.450 where: short stacking energy: -346.978 Base-Backbone interact. energy: -1.622 local terms energy: -394.242371 where: bonds (distance) C4'-P energy: -88.655 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -99.081 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1329.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.015049 (E_RNA) where: Base-Base interactions energy: -831.633 where: short stacking energy: -362.023 Base-Backbone interact. energy: -1.282 local terms energy: -381.100362 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -106.391 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: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1315.854181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.854181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.254181 (E_RNA) where: Base-Base interactions energy: -836.990 where: short stacking energy: -331.156 Base-Backbone interact. energy: -3.265 local terms energy: -354.998902 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -92.641 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1197.578776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.978776 (E_RNA) where: Base-Base interactions energy: -746.041 where: short stacking energy: -306.849 Base-Backbone interact. energy: -1.661 local terms energy: -320.276991 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -68.942 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -76.819 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1165.175781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.175781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.975781 (E_RNA) where: Base-Base interactions energy: -692.471 where: short stacking energy: -299.017 Base-Backbone interact. energy: 1.601 local terms energy: -350.105139 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -83.018 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1092.485262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.485262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.485262 (E_RNA) where: Base-Base interactions energy: -651.061 where: short stacking energy: -268.757 Base-Backbone interact. energy: -1.430 local terms energy: -313.994409 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -74.206 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1035.975255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.975255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.975255 (E_RNA) where: Base-Base interactions energy: -615.082 where: short stacking energy: -278.196 Base-Backbone interact. energy: -0.845 local terms energy: -294.048019 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -67.451 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -856.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.235707 (E_RNA) where: Base-Base interactions energy: -462.306 where: short stacking energy: -223.681 Base-Backbone interact. energy: -2.259 local terms energy: -276.670586 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -48.347 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -769.673368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.673368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.473368 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -179.676 Base-Backbone interact. energy: -1.360 local terms energy: -236.678831 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -733.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.670134 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -188.958 Base-Backbone interact. energy: -0.252 local terms energy: -230.587470 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -69.159 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1414.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.185654 (E_RNA) where: Base-Base interactions energy: -902.568 where: short stacking energy: -362.083 Base-Backbone interact. energy: -0.544 local terms energy: -396.073088 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -102.399 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1366.035203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.835203 (E_RNA) where: Base-Base interactions energy: -859.618 where: short stacking energy: -371.351 Base-Backbone interact. energy: 0.540 local terms energy: -391.757533 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -87.335 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -114.793 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1296.964813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.964813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.364813 (E_RNA) where: Base-Base interactions energy: -816.028 where: short stacking energy: -315.993 Base-Backbone interact. energy: -3.073 local terms energy: -357.264369 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1195.403702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.403702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.603702 (E_RNA) where: Base-Base interactions energy: -751.009 where: short stacking energy: -306.779 Base-Backbone interact. energy: -0.767 local terms energy: -315.828211 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1133.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.724399 (E_RNA) where: Base-Base interactions energy: -672.570 where: short stacking energy: -287.851 Base-Backbone interact. energy: -1.329 local terms energy: -338.825975 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -78.884 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1035.628606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.628606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.828606 (E_RNA) where: Base-Base interactions energy: -587.758 where: short stacking energy: -259.565 Base-Backbone interact. energy: -0.966 local terms energy: -319.104414 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -67.310 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1061.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.687485 (E_RNA) where: Base-Base interactions energy: -649.314 where: short stacking energy: -271.992 Base-Backbone interact. energy: -0.996 local terms energy: -287.377995 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -836.633184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.633184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.233184 (E_RNA) where: Base-Base interactions energy: -455.270 where: short stacking energy: -193.309 Base-Backbone interact. energy: -1.551 local terms energy: -266.412364 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -756.845347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.845347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.245347 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -188.356 Base-Backbone interact. energy: -1.912 local terms energy: -239.629704 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -722.542530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.542530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.142530 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -165.272 Base-Backbone interact. energy: -1.958 local terms energy: -248.500068 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1412.541309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.541309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.141309 (E_RNA) where: Base-Base interactions energy: -891.326 where: short stacking energy: -357.919 Base-Backbone interact. energy: -2.602 local terms energy: -405.213628 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -105.950 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1351.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.908037 (E_RNA) where: Base-Base interactions energy: -847.062 where: short stacking energy: -368.072 Base-Backbone interact. energy: -0.876 local terms energy: -387.970451 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -58.860 tors. eta vs tors. theta energy: -103.872 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1292.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.990445 (E_RNA) where: Base-Base interactions energy: -815.723 where: short stacking energy: -324.072 Base-Backbone interact. energy: -2.378 local terms energy: -344.889248 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -66.196 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1188.261677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.261677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.661677 (E_RNA) where: Base-Base interactions energy: -719.633 where: short stacking energy: -314.840 Base-Backbone interact. energy: 2.859 local terms energy: -341.887922 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -73.354 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -74.069 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1087.489733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.489733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.489733 (E_RNA) where: Base-Base interactions energy: -634.620 where: short stacking energy: -287.331 Base-Backbone interact. energy: -1.302 local terms energy: -325.567748 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -73.642 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: 174 Temperature: 1.150000 Total energy: -1021.145399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.145399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.345399 (E_RNA) where: Base-Base interactions energy: -607.164 where: short stacking energy: -262.622 Base-Backbone interact. energy: -2.107 local terms energy: -284.074509 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1040.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.916384 (E_RNA) where: Base-Base interactions energy: -599.580 where: short stacking energy: -263.069 Base-Backbone interact. energy: -1.487 local terms energy: -318.848514 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -831.371654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.371654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.971654 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -191.087 Base-Backbone interact. energy: 0.935 local terms energy: -266.197589 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -760.872598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.872598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.472598 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -189.562 Base-Backbone interact. energy: 0.165 local terms energy: -254.664785 where: bonds (distance) C4'-P energy: -67.955 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -731.848590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848590 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -173.561 Base-Backbone interact. energy: 3.573 local terms energy: -261.181252 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1393.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.121907 (E_RNA) where: Base-Base interactions energy: -910.869 where: short stacking energy: -367.178 Base-Backbone interact. energy: 2.266 local terms energy: -371.519114 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -94.842 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1361.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.160001 (E_RNA) where: Base-Base interactions energy: -844.305 where: short stacking energy: -366.700 Base-Backbone interact. energy: 2.211 local terms energy: -404.065616 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -87.026 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -111.466 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1302.221603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.221603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.621603 (E_RNA) where: Base-Base interactions energy: -828.350 where: short stacking energy: -326.725 Base-Backbone interact. energy: 2.542 local terms energy: -355.814062 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -72.749 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1177.940209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.540209 (E_RNA) where: Base-Base interactions energy: -711.320 where: short stacking energy: -309.117 Base-Backbone interact. energy: -2.004 local terms energy: -342.216627 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1105.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.617987 (E_RNA) where: Base-Base interactions energy: -641.175 where: short stacking energy: -299.469 Base-Backbone interact. energy: 0.161 local terms energy: -338.603570 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1051.185951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.185951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.785951 (E_RNA) where: Base-Base interactions energy: -611.076 where: short stacking energy: -280.253 Base-Backbone interact. energy: 1.595 local terms energy: -319.305120 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -66.559 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -74.569 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1037.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.112392 (E_RNA) where: Base-Base interactions energy: -622.030 where: short stacking energy: -252.244 Base-Backbone interact. energy: -3.374 local terms energy: -287.708610 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -62.793 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -838.123434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.123434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.523434 (E_RNA) where: Base-Base interactions energy: -470.430 where: short stacking energy: -222.364 Base-Backbone interact. energy: -0.562 local terms energy: -255.531768 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -47.654 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -776.565684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.565684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.165684 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -187.624 Base-Backbone interact. energy: 0.151 local terms energy: -272.118767 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -81.311 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -724.238575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838575 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -179.023 Base-Backbone interact. energy: -1.393 local terms energy: -237.499033 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1409.161402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.161402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.961402 (E_RNA) where: Base-Base interactions energy: -913.942 where: short stacking energy: -381.222 Base-Backbone interact. energy: -2.063 local terms energy: -377.956920 where: bonds (distance) C4'-P energy: -65.723 bonds (distance) P-C4' energy: -73.460 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -108.485 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1334.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.792429 (E_RNA) where: Base-Base interactions energy: -822.533 where: short stacking energy: -348.993 Base-Backbone interact. energy: -1.943 local terms energy: -395.316420 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -107.499 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1310.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.002771 (E_RNA) where: Base-Base interactions energy: -815.797 where: short stacking energy: -311.905 Base-Backbone interact. energy: 2.289 local terms energy: -378.494977 where: bonds (distance) C4'-P energy: -78.609 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -88.813 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1187.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.480414 (E_RNA) where: Base-Base interactions energy: -724.000 where: short stacking energy: -303.091 Base-Backbone interact. energy: -0.715 local terms energy: -336.765131 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -81.045 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1134.706910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.706910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.106910 (E_RNA) where: Base-Base interactions energy: -690.894 where: short stacking energy: -316.154 Base-Backbone interact. energy: -1.377 local terms energy: -321.835978 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -87.401 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1063.434699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.434699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.634699 (E_RNA) where: Base-Base interactions energy: -650.068 where: short stacking energy: -299.822 Base-Backbone interact. energy: -0.426 local terms energy: -294.140561 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -72.331 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1079.279031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.279031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.079031 (E_RNA) where: Base-Base interactions energy: -638.422 where: short stacking energy: -273.760 Base-Backbone interact. energy: 0.439 local terms energy: -317.095791 where: bonds (distance) C4'-P energy: -64.162 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -855.123478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.123478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.723478 (E_RNA) where: Base-Base interactions energy: -461.025 where: short stacking energy: -207.507 Base-Backbone interact. energy: -1.251 local terms energy: -279.447572 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -748.494853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.494853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.494853 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -174.616 Base-Backbone interact. energy: 3.393 local terms energy: -265.997792 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -760.942387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.942387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.342387 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -188.388 Base-Backbone interact. energy: -1.803 local terms energy: -233.526615 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1405.316627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.316627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.116627 (E_RNA) where: Base-Base interactions energy: -913.648 where: short stacking energy: -364.994 Base-Backbone interact. energy: 3.548 local terms energy: -380.016368 where: bonds (distance) C4'-P energy: -71.283 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -106.297 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1333.909439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.909439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.709439 (E_RNA) where: Base-Base interactions energy: -838.423 where: short stacking energy: -335.953 Base-Backbone interact. energy: -0.052 local terms energy: -371.233747 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1325.022726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.022726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.822726 (E_RNA) where: Base-Base interactions energy: -829.537 where: short stacking energy: -368.059 Base-Backbone interact. energy: -0.971 local terms energy: -379.314762 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -109.685 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1212.855195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.855195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.055195 (E_RNA) where: Base-Base interactions energy: -732.785 where: short stacking energy: -304.513 Base-Backbone interact. energy: -1.422 local terms energy: -350.848100 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1161.906960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.906960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.106960 (E_RNA) where: Base-Base interactions energy: -690.254 where: short stacking energy: -293.452 Base-Backbone interact. energy: -2.058 local terms energy: -341.794120 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -80.650 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -96.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1080.807734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.807734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.807734 (E_RNA) where: Base-Base interactions energy: -631.905 where: short stacking energy: -256.941 Base-Backbone interact. energy: -2.437 local terms energy: -320.464849 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -66.083 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1022.263063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.263063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.863063 (E_RNA) where: Base-Base interactions energy: -608.642 where: short stacking energy: -249.401 Base-Backbone interact. energy: -1.551 local terms energy: -289.670337 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -57.395 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -801.307649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.307649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.107649 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -208.002 Base-Backbone interact. energy: 3.730 local terms energy: -269.375849 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -43.551 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -822.492386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.492386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.892386 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -196.080 Base-Backbone interact. energy: -0.780 local terms energy: -261.054287 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -43.228 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -714.011498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.011498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611498 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -147.227 Base-Backbone interact. energy: -1.714 local terms energy: -239.255142 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1406.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.031154 (E_RNA) where: Base-Base interactions energy: -903.727 where: short stacking energy: -361.126 Base-Backbone interact. energy: -2.688 local terms energy: -384.616037 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -84.899 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -104.017 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1347.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.646482 (E_RNA) where: Base-Base interactions energy: -859.919 where: short stacking energy: -344.337 Base-Backbone interact. energy: 5.340 local terms energy: -369.067619 where: bonds (distance) C4'-P energy: -71.097 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -79.529 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1335.910700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.910700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.310700 (E_RNA) where: Base-Base interactions energy: -841.219 where: short stacking energy: -360.283 Base-Backbone interact. energy: 1.400 local terms energy: -375.491820 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -113.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1178.649836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.649836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.649836 (E_RNA) where: Base-Base interactions energy: -728.848 where: short stacking energy: -309.398 Base-Backbone interact. energy: 2.076 local terms energy: -325.878069 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -78.639 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1166.189742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.189742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.389742 (E_RNA) where: Base-Base interactions energy: -694.908 where: short stacking energy: -305.477 Base-Backbone interact. energy: 1.815 local terms energy: -345.296757 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -78.444 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -89.812 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1040.285902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.285902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.485902 (E_RNA) where: Base-Base interactions energy: -611.463 where: short stacking energy: -240.325 Base-Backbone interact. energy: -2.586 local terms energy: -298.437206 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1058.191328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.191328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.591328 (E_RNA) where: Base-Base interactions energy: -634.090 where: short stacking energy: -267.635 Base-Backbone interact. energy: 0.438 local terms energy: -303.938975 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -65.219 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -783.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.410650 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -194.555 Base-Backbone interact. energy: -0.489 local terms energy: -273.089464 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -756.476584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.476584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276584 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -184.273 Base-Backbone interact. energy: -3.272 local terms energy: -248.266258 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -73.362 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -26.816 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -754.947566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.947566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147566 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -196.261 Base-Backbone interact. energy: -1.183 local terms energy: -233.602752 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1409.345486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.345486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.145486 (E_RNA) where: Base-Base interactions energy: -930.886 where: short stacking energy: -376.161 Base-Backbone interact. energy: 1.655 local terms energy: -364.914945 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -82.115 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -103.481 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1339.860275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.860275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.460275 (E_RNA) where: Base-Base interactions energy: -843.081 where: short stacking energy: -321.780 Base-Backbone interact. energy: 1.250 local terms energy: -375.628838 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -80.337 flat angles C4'-P-C4' energy: -82.258 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -91.687 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1292.414739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.414739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.814739 (E_RNA) where: Base-Base interactions energy: -803.691 where: short stacking energy: -351.981 Base-Backbone interact. energy: 0.893 local terms energy: -369.017251 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -96.386 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1225.619445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.619445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.619445 (E_RNA) where: Base-Base interactions energy: -743.138 where: short stacking energy: -315.327 Base-Backbone interact. energy: 1.286 local terms energy: -357.767583 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -73.939 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -81.164 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1108.907249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.907249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.707249 (E_RNA) where: Base-Base interactions energy: -664.905 where: short stacking energy: -284.971 Base-Backbone interact. energy: 0.734 local terms energy: -320.535905 where: bonds (distance) C4'-P energy: -65.653 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1090.263518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.263518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.463518 (E_RNA) where: Base-Base interactions energy: -653.427 where: short stacking energy: -287.204 Base-Backbone interact. energy: 0.701 local terms energy: -309.737519 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1041.365115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.365115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.565115 (E_RNA) where: Base-Base interactions energy: -592.388 where: short stacking energy: -232.843 Base-Backbone interact. energy: -0.510 local terms energy: -320.667465 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -781.148838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.148838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.748838 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -183.432 Base-Backbone interact. energy: 1.273 local terms energy: -262.915735 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -773.707570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.707570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.907570 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -178.794 Base-Backbone interact. energy: 0.904 local terms energy: -270.127993 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -757.433510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.433510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.233510 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -174.976 Base-Backbone interact. energy: -1.953 local terms energy: -237.643897 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -31.999 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1390.052562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.052562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.652562 (E_RNA) where: Base-Base interactions energy: -896.483 where: short stacking energy: -373.634 Base-Backbone interact. energy: -1.165 local terms energy: -379.003670 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -74.127 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -104.171 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1363.907808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.907808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.707808 (E_RNA) where: Base-Base interactions energy: -876.417 where: short stacking energy: -323.216 Base-Backbone interact. energy: -0.942 local terms energy: -362.348743 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -74.448 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1252.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.344111 (E_RNA) where: Base-Base interactions energy: -764.852 where: short stacking energy: -326.057 Base-Backbone interact. energy: 3.314 local terms energy: -361.805610 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -88.616 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1304.232194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.232194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.232194 (E_RNA) where: Base-Base interactions energy: -809.901 where: short stacking energy: -350.158 Base-Backbone interact. energy: -1.522 local terms energy: -375.808709 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -104.786 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1140.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.878809 (E_RNA) where: Base-Base interactions energy: -686.262 where: short stacking energy: -298.724 Base-Backbone interact. energy: -1.584 local terms energy: -323.032704 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -997.359647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.359647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.759647 (E_RNA) where: Base-Base interactions energy: -580.703 where: short stacking energy: -257.048 Base-Backbone interact. energy: -2.079 local terms energy: -293.978255 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1040.323425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.323425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.923425 (E_RNA) where: Base-Base interactions energy: -617.959 where: short stacking energy: -266.708 Base-Backbone interact. energy: 0.271 local terms energy: -300.235428 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -770.191324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.191324 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -205.274 Base-Backbone interact. energy: 3.748 local terms energy: -248.205425 where: bonds (distance) C4'-P energy: -64.819 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -30.610 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: 180 Temperature: 1.300000 Total energy: -799.890907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.890907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.490907 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -200.273 Base-Backbone interact. energy: 1.268 local terms energy: -252.055344 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -27.463 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -792.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.575609 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -191.035 Base-Backbone interact. energy: 0.097 local terms energy: -247.510131 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1406.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.117153 (E_RNA) where: Base-Base interactions energy: -910.610 where: short stacking energy: -375.707 Base-Backbone interact. energy: -0.072 local terms energy: -380.434426 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -70.453 flat angles C4'-P-C4' energy: -83.522 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -108.375 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1372.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.588777 (E_RNA) where: Base-Base interactions energy: -891.249 where: short stacking energy: -348.113 Base-Backbone interact. energy: -0.585 local terms energy: -358.754336 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1244.141923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.141923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.341923 (E_RNA) where: Base-Base interactions energy: -760.349 where: short stacking energy: -329.104 Base-Backbone interact. energy: -0.081 local terms energy: -355.911807 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -60.099 tors. eta vs tors. theta energy: -85.794 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1287.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.301447 (E_RNA) where: Base-Base interactions energy: -809.425 where: short stacking energy: -344.113 Base-Backbone interact. energy: -0.488 local terms energy: -367.388559 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -96.410 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1198.573182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.373182 (E_RNA) where: Base-Base interactions energy: -728.587 where: short stacking energy: -314.845 Base-Backbone interact. energy: -1.102 local terms energy: -344.683711 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -95.931 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1069.359446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.359446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.159446 (E_RNA) where: Base-Base interactions energy: -647.200 where: short stacking energy: -275.349 Base-Backbone interact. energy: -0.977 local terms energy: -296.982500 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -72.497 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -59.288 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1018.577750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.177750 (E_RNA) where: Base-Base interactions energy: -583.772 where: short stacking energy: -255.178 Base-Backbone interact. energy: -0.971 local terms energy: -311.435232 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -73.325 flat angles C4'-P-C4' energy: -62.026 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -878.372857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.372857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.772857 (E_RNA) where: Base-Base interactions energy: -505.126 where: short stacking energy: -243.337 Base-Backbone interact. energy: 0.856 local terms energy: -262.502972 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -61.104 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -779.482251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.482251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882251 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -198.502 Base-Backbone interact. energy: -2.272 local terms energy: -264.298238 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -34.323 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -721.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412095 (E_RNA) where: Base-Base interactions energy: -364.497 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.065 local terms energy: -244.850361 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1414.070610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.070610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.870610 (E_RNA) where: Base-Base interactions energy: -910.902 where: short stacking energy: -379.916 Base-Backbone interact. energy: 0.380 local terms energy: -388.348145 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -108.613 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: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1355.501270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.501270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.301270 (E_RNA) where: Base-Base interactions energy: -854.643 where: short stacking energy: -342.891 Base-Backbone interact. energy: -2.247 local terms energy: -374.411404 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -102.080 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1276.396533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.396533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.996533 (E_RNA) where: Base-Base interactions energy: -801.954 where: short stacking energy: -338.823 Base-Backbone interact. energy: -0.587 local terms energy: -360.454681 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -99.297 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1213.094457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.094457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.894457 (E_RNA) where: Base-Base interactions energy: -745.683 where: short stacking energy: -316.401 Base-Backbone interact. energy: -1.191 local terms energy: -342.020536 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -71.202 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -49.497 tors. eta vs tors. theta energy: -80.523 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1192.826662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.826662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.026662 (E_RNA) where: Base-Base interactions energy: -726.443 where: short stacking energy: -309.738 Base-Backbone interact. energy: -1.219 local terms energy: -337.364599 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -92.343 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1071.237074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.237074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.037074 (E_RNA) where: Base-Base interactions energy: -620.167 where: short stacking energy: -274.068 Base-Backbone interact. energy: -0.338 local terms energy: -326.532219 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -77.619 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -992.414954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.414954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.614954 (E_RNA) where: Base-Base interactions energy: -572.110 where: short stacking energy: -249.795 Base-Backbone interact. energy: 1.231 local terms energy: -302.736066 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -845.775326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.775326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.175326 (E_RNA) where: Base-Base interactions energy: -481.738 where: short stacking energy: -233.903 Base-Backbone interact. energy: -0.049 local terms energy: -252.388067 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -769.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.415056 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -197.819 Base-Backbone interact. energy: -1.742 local terms energy: -248.219511 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -34.060 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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -742.464936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.464936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.264936 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -186.874 Base-Backbone interact. energy: -1.150 local terms energy: -259.496412 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1399.500445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.500445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.300445 (E_RNA) where: Base-Base interactions energy: -882.753 where: short stacking energy: -374.440 Base-Backbone interact. energy: -1.159 local terms energy: -400.388906 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -68.115 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -115.167 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1407.688333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.688333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.488333 (E_RNA) where: Base-Base interactions energy: -908.398 where: short stacking energy: -367.508 Base-Backbone interact. energy: -1.991 local terms energy: -373.099203 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -73.405 flat angles C4'-P-C4' energy: -74.336 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1291.054387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.054387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.654387 (E_RNA) where: Base-Base interactions energy: -816.380 where: short stacking energy: -343.373 Base-Backbone interact. energy: -1.938 local terms energy: -359.336028 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -103.972 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1206.626172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.626172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.626172 (E_RNA) where: Base-Base interactions energy: -738.879 where: short stacking energy: -309.304 Base-Backbone interact. energy: -1.325 local terms energy: -340.422097 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -82.315 flat angles P-C4'-P energy: -62.052 tors. eta vs tors. theta energy: -82.266 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1199.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.274839 (E_RNA) where: Base-Base interactions energy: -725.254 where: short stacking energy: -331.310 Base-Backbone interact. energy: -0.925 local terms energy: -345.095928 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -96.058 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1059.098369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.098369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.298369 (E_RNA) where: Base-Base interactions energy: -622.529 where: short stacking energy: -282.485 Base-Backbone interact. energy: -1.656 local terms energy: -307.113609 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -74.742 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -961.447067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.447067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.847067 (E_RNA) where: Base-Base interactions energy: -554.627 where: short stacking energy: -241.472 Base-Backbone interact. energy: 0.183 local terms energy: -277.402560 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -834.010721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.010721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.610721 (E_RNA) where: Base-Base interactions energy: -449.657 where: short stacking energy: -209.362 Base-Backbone interact. energy: 0.329 local terms energy: -271.282621 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -762.271915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.271915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.871915 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -201.705 Base-Backbone interact. energy: -1.034 local terms energy: -230.495654 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -34.093 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -726.985126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.985126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585126 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.008 local terms energy: -232.096830 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1391.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.495392 (E_RNA) where: Base-Base interactions energy: -879.543 where: short stacking energy: -372.458 Base-Backbone interact. energy: -2.600 local terms energy: -394.352378 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -109.568 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1379.299670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.299670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.899670 (E_RNA) where: Base-Base interactions energy: -880.862 where: short stacking energy: -356.613 Base-Backbone interact. energy: -3.104 local terms energy: -372.934468 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -105.512 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1322.282280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.282280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.682280 (E_RNA) where: Base-Base interactions energy: -819.595 where: short stacking energy: -353.057 Base-Backbone interact. energy: -0.768 local terms energy: -390.319306 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -114.081 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1197.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.295177 (E_RNA) where: Base-Base interactions energy: -733.328 where: short stacking energy: -312.359 Base-Backbone interact. energy: -0.663 local terms energy: -334.303986 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -81.623 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1196.352372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.352372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.352372 (E_RNA) where: Base-Base interactions energy: -727.877 where: short stacking energy: -323.143 Base-Backbone interact. energy: 1.651 local terms energy: -344.127212 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -96.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1034.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.573112 (E_RNA) where: Base-Base interactions energy: -607.544 where: short stacking energy: -263.207 Base-Backbone interact. energy: -2.281 local terms energy: -303.747578 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -81.176 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -952.180747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.180747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.780747 (E_RNA) where: Base-Base interactions energy: -532.809 where: short stacking energy: -231.527 Base-Backbone interact. energy: -0.840 local terms energy: -296.132295 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -868.097268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.097268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.497268 (E_RNA) where: Base-Base interactions energy: -490.368 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.231 local terms energy: -265.898872 where: bonds (distance) C4'-P energy: -70.345 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -760.207692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.207692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.007692 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.738 local terms energy: -263.149391 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -731.950253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.950253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.550253 (E_RNA) where: Base-Base interactions energy: -378.747 where: short stacking energy: -189.193 Base-Backbone interact. energy: -1.481 local terms energy: -238.321557 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1369.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.192619 (E_RNA) where: Base-Base interactions energy: -876.336 where: short stacking energy: -359.076 Base-Backbone interact. energy: -1.664 local terms energy: -376.191827 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -104.045 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1361.367956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.367956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.967956 (E_RNA) where: Base-Base interactions energy: -867.660 where: short stacking energy: -342.902 Base-Backbone interact. energy: -2.062 local terms energy: -369.245671 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -86.668 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -89.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1354.939862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.939862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.139862 (E_RNA) where: Base-Base interactions energy: -862.201 where: short stacking energy: -369.298 Base-Backbone interact. energy: -2.212 local terms energy: -380.726187 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -70.965 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -105.583 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1233.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.590225 (E_RNA) where: Base-Base interactions energy: -733.236 where: short stacking energy: -318.571 Base-Backbone interact. energy: -2.350 local terms energy: -372.004214 where: bonds (distance) C4'-P energy: -65.385 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -96.471 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1164.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.761197 (E_RNA) where: Base-Base interactions energy: -723.132 where: short stacking energy: -297.077 Base-Backbone interact. energy: 1.305 local terms energy: -316.934414 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -73.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1045.853881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.853881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.053881 (E_RNA) where: Base-Base interactions energy: -618.511 where: short stacking energy: -276.364 Base-Backbone interact. energy: -0.507 local terms energy: -299.035514 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -60.167 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -945.432271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.432271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.032271 (E_RNA) where: Base-Base interactions energy: -568.408 where: short stacking energy: -234.426 Base-Backbone interact. energy: -1.204 local terms energy: -253.420620 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -895.069211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.069211 (E_RNA) where: Base-Base interactions energy: -506.466 where: short stacking energy: -222.591 Base-Backbone interact. energy: 3.020 local terms energy: -283.623650 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -780.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.689201 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -202.514 Base-Backbone interact. energy: -0.808 local terms energy: -248.808752 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.449 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -769.367329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567329 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -182.427 Base-Backbone interact. energy: 0.357 local terms energy: -258.231623 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1382.698796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.698796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.498796 (E_RNA) where: Base-Base interactions energy: -868.254 where: short stacking energy: -351.504 Base-Backbone interact. energy: -0.750 local terms energy: -398.494985 where: bonds (distance) C4'-P energy: -79.677 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -96.601 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: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1344.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.708261 (E_RNA) where: Base-Base interactions energy: -874.124 where: short stacking energy: -337.738 Base-Backbone interact. energy: 1.985 local terms energy: -348.569044 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -90.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1363.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.622275 (E_RNA) where: Base-Base interactions energy: -854.863 where: short stacking energy: -352.005 Base-Backbone interact. energy: -2.458 local terms energy: -394.301020 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -74.780 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -107.766 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1247.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.893102 (E_RNA) where: Base-Base interactions energy: -763.166 where: short stacking energy: -334.271 Base-Backbone interact. energy: 0.971 local terms energy: -357.697866 where: bonds (distance) C4'-P energy: -79.186 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -82.158 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1165.642393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.642393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.042393 (E_RNA) where: Base-Base interactions energy: -718.782 where: short stacking energy: -294.608 Base-Backbone interact. energy: -0.197 local terms energy: -317.062935 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -79.229 flat angles P-C4'-P energy: -50.100 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1076.272267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.272267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.072267 (E_RNA) where: Base-Base interactions energy: -620.835 where: short stacking energy: -262.374 Base-Backbone interact. energy: -1.218 local terms energy: -330.019341 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -74.092 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -62.334 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -936.935237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.935237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.935237 (E_RNA) where: Base-Base interactions energy: -533.456 where: short stacking energy: -231.434 Base-Backbone interact. energy: -1.106 local terms energy: -276.372570 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -41.959 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -883.436699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.436699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.236699 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -232.355 Base-Backbone interact. energy: -2.425 local terms energy: -263.988958 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -41.504 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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -736.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.697793 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.602 local terms energy: -263.503261 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -24.488 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -756.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.407542 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -169.806 Base-Backbone interact. energy: 3.403 local terms energy: -244.674995 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1392.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.169112 (E_RNA) where: Base-Base interactions energy: -886.088 where: short stacking energy: -372.521 Base-Backbone interact. energy: -1.224 local terms energy: -391.856960 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -103.774 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1357.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.761466 (E_RNA) where: Base-Base interactions energy: -873.263 where: short stacking energy: -340.636 Base-Backbone interact. energy: -1.552 local terms energy: -358.945714 where: bonds (distance) C4'-P energy: -79.826 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -94.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1330.309923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.309923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.709923 (E_RNA) where: Base-Base interactions energy: -830.909 where: short stacking energy: -357.214 Base-Backbone interact. energy: -0.790 local terms energy: -387.011092 where: bonds (distance) C4'-P energy: -74.297 bonds (distance) P-C4' energy: -66.805 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -59.614 tors. eta vs tors. theta energy: -111.212 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1240.434905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.434905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.234905 (E_RNA) where: Base-Base interactions energy: -757.022 where: short stacking energy: -335.277 Base-Backbone interact. energy: 0.779 local terms energy: -359.991663 where: bonds (distance) C4'-P energy: -76.003 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -101.902 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1190.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.971506 (E_RNA) where: Base-Base interactions energy: -727.639 where: short stacking energy: -303.295 Base-Backbone interact. energy: -1.902 local terms energy: -331.430263 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1052.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.573277 (E_RNA) where: Base-Base interactions energy: -623.376 where: short stacking energy: -270.272 Base-Backbone interact. energy: -2.987 local terms energy: -300.210013 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -944.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.109068 (E_RNA) where: Base-Base interactions energy: -529.610 where: short stacking energy: -226.511 Base-Backbone interact. energy: 1.462 local terms energy: -293.960832 where: bonds (distance) C4'-P energy: -67.667 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -892.396090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.396090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.996090 (E_RNA) where: Base-Base interactions energy: -473.701 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.773 local terms energy: -304.522211 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -67.071 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -730.817260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.817260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217260 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -185.939 Base-Backbone interact. energy: -1.637 local terms energy: -228.826472 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -25.440 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -736.251534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.251534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.051534 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -167.968 Base-Backbone interact. energy: -2.020 local terms energy: -230.271998 where: bonds (distance) C4'-P energy: -66.283 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -25.092 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1403.107178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.107178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.907178 (E_RNA) where: Base-Base interactions energy: -886.283 where: short stacking energy: -350.696 Base-Backbone interact. energy: -2.136 local terms energy: -399.488103 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -107.415 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1335.703374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.703374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.303374 (E_RNA) where: Base-Base interactions energy: -859.649 where: short stacking energy: -348.562 Base-Backbone interact. energy: -1.026 local terms energy: -352.628110 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -95.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1327.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.243947 (E_RNA) where: Base-Base interactions energy: -833.085 where: short stacking energy: -362.899 Base-Backbone interact. energy: -2.218 local terms energy: -378.940689 where: bonds (distance) C4'-P energy: -68.622 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -56.284 tors. eta vs tors. theta energy: -111.955 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1241.454390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.454390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.854390 (E_RNA) where: Base-Base interactions energy: -757.012 where: short stacking energy: -332.391 Base-Backbone interact. energy: -0.534 local terms energy: -354.308766 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -73.233 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -94.691 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: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1183.530645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.530645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.930645 (E_RNA) where: Base-Base interactions energy: -721.781 where: short stacking energy: -298.092 Base-Backbone interact. energy: -1.339 local terms energy: -330.811551 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -73.989 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1091.787131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.787131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.987131 (E_RNA) where: Base-Base interactions energy: -654.515 where: short stacking energy: -290.716 Base-Backbone interact. energy: 4.080 local terms energy: -313.551862 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -913.009278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.009278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.809278 (E_RNA) where: Base-Base interactions energy: -489.217 where: short stacking energy: -223.775 Base-Backbone interact. energy: 0.310 local terms energy: -308.901807 where: bonds (distance) C4'-P energy: -71.998 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -55.982 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -928.313704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.313704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.713704 (E_RNA) where: Base-Base interactions energy: -528.839 where: short stacking energy: -215.346 Base-Backbone interact. energy: 0.256 local terms energy: -279.131284 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -67.239 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -56.079 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -757.662759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.662759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.062759 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -198.577 Base-Backbone interact. energy: 0.002 local terms energy: -241.359778 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -763.230875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.630875 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -200.041 Base-Backbone interact. energy: -2.611 local terms energy: -247.632524 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1387.764867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.764867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.564867 (E_RNA) where: Base-Base interactions energy: -898.995 where: short stacking energy: -360.713 Base-Backbone interact. energy: 1.098 local terms energy: -374.668545 where: bonds (distance) C4'-P energy: -73.974 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -84.420 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -104.648 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1370.887028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.887028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.687028 (E_RNA) where: Base-Base interactions energy: -866.722 where: short stacking energy: -361.923 Base-Backbone interact. energy: -2.490 local terms energy: -386.474718 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -81.821 flat angles C4'-P-C4' energy: -79.086 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -107.065 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1295.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.584722 (E_RNA) where: Base-Base interactions energy: -819.096 where: short stacking energy: -328.235 Base-Backbone interact. energy: -0.774 local terms energy: -351.714758 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -73.086 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -87.215 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1227.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.156789 (E_RNA) where: Base-Base interactions energy: -755.836 where: short stacking energy: -320.320 Base-Backbone interact. energy: -0.461 local terms energy: -341.859962 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -88.976 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1195.582417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.582417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.782417 (E_RNA) where: Base-Base interactions energy: -729.187 where: short stacking energy: -295.674 Base-Backbone interact. energy: 1.079 local terms energy: -339.674434 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -84.824 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1078.940413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.940413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.340413 (E_RNA) where: Base-Base interactions energy: -630.621 where: short stacking energy: -276.639 Base-Backbone interact. energy: -1.985 local terms energy: -316.734594 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -935.054182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.054182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.654182 (E_RNA) where: Base-Base interactions energy: -515.137 where: short stacking energy: -251.089 Base-Backbone interact. energy: -0.142 local terms energy: -306.375295 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -912.254509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.254509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.254509 (E_RNA) where: Base-Base interactions energy: -517.218 where: short stacking energy: -240.023 Base-Backbone interact. energy: -0.278 local terms energy: -277.758678 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -57.686 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -751.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.697462 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -169.391 Base-Backbone interact. energy: 2.445 local terms energy: -246.775014 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -726.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.943482 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -173.915 Base-Backbone interact. energy: 2.178 local terms energy: -232.972981 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1391.020852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.020852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.820852 (E_RNA) where: Base-Base interactions energy: -875.836 where: short stacking energy: -352.789 Base-Backbone interact. energy: -0.941 local terms energy: -399.043439 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -63.679 tors. eta vs tors. theta energy: -106.268 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1377.921630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.921630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.721630 (E_RNA) where: Base-Base interactions energy: -865.644 where: short stacking energy: -371.030 Base-Backbone interact. energy: -1.368 local terms energy: -395.709863 where: bonds (distance) C4'-P energy: -77.586 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -115.482 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1297.478109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.478109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.478109 (E_RNA) where: Base-Base interactions energy: -796.705 where: short stacking energy: -313.443 Base-Backbone interact. energy: -0.301 local terms energy: -374.471402 where: bonds (distance) C4'-P energy: -76.113 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -49.317 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1224.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.718471 (E_RNA) where: Base-Base interactions energy: -744.755 where: short stacking energy: -326.254 Base-Backbone interact. energy: -1.513 local terms energy: -350.450514 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -86.943 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1195.085029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.085029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.085029 (E_RNA) where: Base-Base interactions energy: -746.114 where: short stacking energy: -298.000 Base-Backbone interact. energy: -1.309 local terms energy: -321.661492 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1092.178071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.178071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.178071 (E_RNA) where: Base-Base interactions energy: -640.465 where: short stacking energy: -293.891 Base-Backbone interact. energy: -1.369 local terms energy: -324.343114 where: bonds (distance) C4'-P energy: -74.936 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -907.426364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.426364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.026364 (E_RNA) where: Base-Base interactions energy: -500.540 where: short stacking energy: -238.640 Base-Backbone interact. energy: -2.113 local terms energy: -291.372602 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -926.225196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.225196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.025196 (E_RNA) where: Base-Base interactions energy: -557.541 where: short stacking energy: -223.664 Base-Backbone interact. energy: -1.901 local terms energy: -242.582928 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -760.319284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.319284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.719284 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -192.019 Base-Backbone interact. energy: -1.141 local terms energy: -257.945736 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -51.140 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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -722.539765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139765 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -177.126 Base-Backbone interact. energy: -1.404 local terms energy: -231.188986 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1390.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.375538 (E_RNA) where: Base-Base interactions energy: -886.730 where: short stacking energy: -368.673 Base-Backbone interact. energy: 2.552 local terms energy: -391.198095 where: bonds (distance) C4'-P energy: -71.110 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -112.192 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1346.945866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.945866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.545866 (E_RNA) where: Base-Base interactions energy: -833.674 where: short stacking energy: -350.795 Base-Backbone interact. energy: -1.956 local terms energy: -397.916427 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -109.839 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1293.954197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.954197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.954197 (E_RNA) where: Base-Base interactions energy: -790.668 where: short stacking energy: -312.163 Base-Backbone interact. energy: -1.810 local terms energy: -375.476443 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -80.255 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -85.843 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1253.032660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.032660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.432660 (E_RNA) where: Base-Base interactions energy: -779.347 where: short stacking energy: -322.880 Base-Backbone interact. energy: -3.327 local terms energy: -340.759146 where: bonds (distance) C4'-P energy: -66.673 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -89.358 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1178.114788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.114788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.314788 (E_RNA) where: Base-Base interactions energy: -730.933 where: short stacking energy: -313.732 Base-Backbone interact. energy: -0.936 local terms energy: -318.446383 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1099.321802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.321802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.121802 (E_RNA) where: Base-Base interactions energy: -654.584 where: short stacking energy: -306.934 Base-Backbone interact. energy: 0.599 local terms energy: -321.136425 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -82.070 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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -901.934799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.934799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.734799 (E_RNA) where: Base-Base interactions energy: -514.118 where: short stacking energy: -239.629 Base-Backbone interact. energy: -1.238 local terms energy: -271.378399 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -49.428 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -906.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.403780 (E_RNA) where: Base-Base interactions energy: -502.695 where: short stacking energy: -232.665 Base-Backbone interact. energy: -3.063 local terms energy: -278.645793 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -57.153 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -769.938690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.938690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.538690 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -177.423 Base-Backbone interact. energy: 4.099 local terms energy: -253.052003 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -36.941 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -721.676151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.676151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876151 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -174.902 Base-Backbone interact. energy: 1.455 local terms energy: -240.447371 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1390.411909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.211909 (E_RNA) where: Base-Base interactions energy: -878.967 where: short stacking energy: -353.321 Base-Backbone interact. energy: -0.986 local terms energy: -395.259558 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -111.887 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1332.860019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.860019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.460019 (E_RNA) where: Base-Base interactions energy: -823.504 where: short stacking energy: -364.241 Base-Backbone interact. energy: -0.547 local terms energy: -395.409039 where: bonds (distance) C4'-P energy: -69.124 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -110.332 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: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1275.485459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.485459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.285459 (E_RNA) where: Base-Base interactions energy: -805.063 where: short stacking energy: -326.403 Base-Backbone interact. energy: -0.369 local terms energy: -345.853147 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1231.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.950445 (E_RNA) where: Base-Base interactions energy: -757.807 where: short stacking energy: -309.675 Base-Backbone interact. energy: -1.213 local terms energy: -342.930432 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -73.436 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -93.975 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1192.452550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.452550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.452550 (E_RNA) where: Base-Base interactions energy: -732.674 where: short stacking energy: -316.939 Base-Backbone interact. energy: -2.480 local terms energy: -331.299095 where: bonds (distance) C4'-P energy: -68.480 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1084.027868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.027868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.627868 (E_RNA) where: Base-Base interactions energy: -649.804 where: short stacking energy: -309.373 Base-Backbone interact. energy: -1.628 local terms energy: -310.195737 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -74.680 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -82.137 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -933.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.877942 (E_RNA) where: Base-Base interactions energy: -527.499 where: short stacking energy: -239.332 Base-Backbone interact. energy: -0.486 local terms energy: -286.893649 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -875.101341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.101341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.901341 (E_RNA) where: Base-Base interactions energy: -469.430 where: short stacking energy: -218.796 Base-Backbone interact. energy: -0.667 local terms energy: -289.804213 where: bonds (distance) C4'-P energy: -67.961 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -55.538 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -742.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.116088 (E_RNA) where: Base-Base interactions energy: -368.293 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.841 local terms energy: -259.982220 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -69.948 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -723.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651193 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -155.190 Base-Backbone interact. energy: -3.280 local terms energy: -231.991869 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1391.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.271292 (E_RNA) where: Base-Base interactions energy: -874.444 where: short stacking energy: -389.619 Base-Backbone interact. energy: 0.262 local terms energy: -402.089231 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -85.122 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -113.447 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1341.806688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.806688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.606688 (E_RNA) where: Base-Base interactions energy: -841.681 where: short stacking energy: -345.895 Base-Backbone interact. energy: -2.690 local terms energy: -382.236041 where: bonds (distance) C4'-P energy: -72.679 bonds (distance) P-C4' energy: -78.628 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -99.712 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1298.835931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.835931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.235931 (E_RNA) where: Base-Base interactions energy: -812.011 where: short stacking energy: -323.021 Base-Backbone interact. energy: -0.074 local terms energy: -366.151263 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -69.760 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -93.057 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1224.269551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.269551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.269551 (E_RNA) where: Base-Base interactions energy: -748.431 where: short stacking energy: -303.329 Base-Backbone interact. energy: -1.125 local terms energy: -348.713168 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -73.200 flat angles C4'-P-C4' energy: -79.448 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -85.536 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1179.899709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.899709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.699709 (E_RNA) where: Base-Base interactions energy: -711.981 where: short stacking energy: -304.909 Base-Backbone interact. energy: -1.842 local terms energy: -341.876483 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1103.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.165147 (E_RNA) where: Base-Base interactions energy: -633.149 where: short stacking energy: -281.302 Base-Backbone interact. energy: -1.355 local terms energy: -342.661132 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -77.818 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -84.636 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -932.242401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.242401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.842401 (E_RNA) where: Base-Base interactions energy: -516.372 where: short stacking energy: -220.681 Base-Backbone interact. energy: -2.500 local terms energy: -290.970667 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -67.708 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -870.488968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.488968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.288968 (E_RNA) where: Base-Base interactions energy: -496.288 where: short stacking energy: -225.565 Base-Backbone interact. energy: -0.721 local terms energy: -258.279919 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -46.248 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -749.089352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.089352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.489352 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -168.698 Base-Backbone interact. energy: 1.784 local terms energy: -254.545298 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -747.528848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.528848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.128848 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -182.391 Base-Backbone interact. energy: 3.553 local terms energy: -230.089543 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1374.383845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.383845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.983845 (E_RNA) where: Base-Base interactions energy: -853.511 where: short stacking energy: -357.637 Base-Backbone interact. energy: 1.060 local terms energy: -408.532924 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -81.265 flat angles C4'-P-C4' energy: -86.333 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -105.030 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1356.839972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.839972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.839972 (E_RNA) where: Base-Base interactions energy: -856.031 where: short stacking energy: -372.679 Base-Backbone interact. energy: -0.731 local terms energy: -383.077822 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -87.437 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -106.827 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1304.402565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.402565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.402565 (E_RNA) where: Base-Base interactions energy: -821.811 where: short stacking energy: -314.506 Base-Backbone interact. energy: 1.091 local terms energy: -357.682225 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -79.145 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -90.017 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1240.950803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.950803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.750803 (E_RNA) where: Base-Base interactions energy: -759.964 where: short stacking energy: -305.348 Base-Backbone interact. energy: -0.168 local terms energy: -356.618875 where: bonds (distance) C4'-P energy: -71.183 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -78.802 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -81.731 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1179.925393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.925393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.925393 (E_RNA) where: Base-Base interactions energy: -698.264 where: short stacking energy: -307.941 Base-Backbone interact. energy: 0.430 local terms energy: -356.091930 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -93.859 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1086.307844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.307844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.307844 (E_RNA) where: Base-Base interactions energy: -642.837 where: short stacking energy: -283.221 Base-Backbone interact. energy: -1.355 local terms energy: -316.115252 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -76.261 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -919.141682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.141682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.741682 (E_RNA) where: Base-Base interactions energy: -516.161 where: short stacking energy: -222.089 Base-Backbone interact. energy: -0.015 local terms energy: -280.565081 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -865.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.663315 (E_RNA) where: Base-Base interactions energy: -500.530 where: short stacking energy: -212.931 Base-Backbone interact. energy: -0.354 local terms energy: -252.778995 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -33.983 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -755.229497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.229497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.029497 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -179.914 Base-Backbone interact. energy: 0.582 local terms energy: -228.947318 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -726.740749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.740749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.540749 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -181.560 Base-Backbone interact. energy: 0.363 local terms energy: -244.330007 where: bonds (distance) C4'-P energy: -63.691 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1390.281540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.281540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.681540 (E_RNA) where: Base-Base interactions energy: -883.006 where: short stacking energy: -367.765 Base-Backbone interact. energy: -1.301 local terms energy: -394.373730 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -110.705 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1340.185415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.185415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.985415 (E_RNA) where: Base-Base interactions energy: -843.626 where: short stacking energy: -363.307 Base-Backbone interact. energy: -0.485 local terms energy: -380.874475 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -99.073 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1293.464127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.264127 (E_RNA) where: Base-Base interactions energy: -815.672 where: short stacking energy: -331.853 Base-Backbone interact. energy: -1.753 local terms energy: -351.839480 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -87.933 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1228.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.351252 (E_RNA) where: Base-Base interactions energy: -770.281 where: short stacking energy: -301.809 Base-Backbone interact. energy: -1.720 local terms energy: -328.349779 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1213.194016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.194016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.594016 (E_RNA) where: Base-Base interactions energy: -728.049 where: short stacking energy: -310.291 Base-Backbone interact. energy: -0.210 local terms energy: -355.334659 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -88.094 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1108.011130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.011130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.611130 (E_RNA) where: Base-Base interactions energy: -681.342 where: short stacking energy: -281.328 Base-Backbone interact. energy: -0.798 local terms energy: -303.470429 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -936.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.248903 (E_RNA) where: Base-Base interactions energy: -525.023 where: short stacking energy: -223.272 Base-Backbone interact. energy: -1.810 local terms energy: -290.415365 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -898.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.735723 (E_RNA) where: Base-Base interactions energy: -495.812 where: short stacking energy: -229.221 Base-Backbone interact. energy: -1.135 local terms energy: -287.787815 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -769.923527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.923527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.323527 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -199.733 Base-Backbone interact. energy: -2.624 local terms energy: -251.739214 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -749.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.744646 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -165.820 Base-Backbone interact. energy: 0.841 local terms energy: -246.155205 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1398.834732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.834732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.634732 (E_RNA) where: Base-Base interactions energy: -885.479 where: short stacking energy: -351.974 Base-Backbone interact. energy: -2.325 local terms energy: -395.830781 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -80.783 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -104.159 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1372.194558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.194558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.794558 (E_RNA) where: Base-Base interactions energy: -868.725 where: short stacking energy: -367.978 Base-Backbone interact. energy: -3.020 local terms energy: -387.049916 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -107.302 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1303.387650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.387650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.187650 (E_RNA) where: Base-Base interactions energy: -831.647 where: short stacking energy: -350.114 Base-Backbone interact. energy: 3.984 local terms energy: -351.524784 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -70.494 flat angles C4'-P-C4' energy: -79.432 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -93.327 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1235.545111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.545111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.945111 (E_RNA) where: Base-Base interactions energy: -778.310 where: short stacking energy: -315.958 Base-Backbone interact. energy: -1.996 local terms energy: -325.639548 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -79.914 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1184.561909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.561909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.761909 (E_RNA) where: Base-Base interactions energy: -721.071 where: short stacking energy: -314.620 Base-Backbone interact. energy: -0.573 local terms energy: -335.117389 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -86.603 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1132.984807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.984807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.384807 (E_RNA) where: Base-Base interactions energy: -667.587 where: short stacking energy: -279.748 Base-Backbone interact. energy: 0.166 local terms energy: -335.963962 where: bonds (distance) C4'-P energy: -64.816 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -75.993 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -910.661339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.661339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.261339 (E_RNA) where: Base-Base interactions energy: -512.859 where: short stacking energy: -221.387 Base-Backbone interact. energy: -1.792 local terms energy: -273.611071 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -857.817034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.817034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.017034 (E_RNA) where: Base-Base interactions energy: -493.193 where: short stacking energy: -240.737 Base-Backbone interact. energy: 0.042 local terms energy: -254.865242 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -748.333351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.333351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.133351 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -194.162 Base-Backbone interact. energy: -0.309 local terms energy: -232.165537 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -29.047 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -735.820034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620034 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.298 local terms energy: -212.180474 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -10.306 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1402.729220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.729220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.129220 (E_RNA) where: Base-Base interactions energy: -898.561 where: short stacking energy: -361.278 Base-Backbone interact. energy: 3.709 local terms energy: -396.277774 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -75.791 flat angles P-C4'-P energy: -64.774 tors. eta vs tors. theta energy: -110.838 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1363.075367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.075367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.075367 (E_RNA) where: Base-Base interactions energy: -841.489 where: short stacking energy: -372.553 Base-Backbone interact. energy: -2.147 local terms energy: -402.439270 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -114.711 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1306.050670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.850670 (E_RNA) where: Base-Base interactions energy: -826.905 where: short stacking energy: -324.819 Base-Backbone interact. energy: 0.661 local terms energy: -355.606825 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -91.130 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1237.379439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.379439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.779439 (E_RNA) where: Base-Base interactions energy: -760.138 where: short stacking energy: -299.469 Base-Backbone interact. energy: -1.235 local terms energy: -346.406826 where: bonds (distance) C4'-P energy: -69.432 bonds (distance) P-C4' energy: -74.631 flat angles C4'-P-C4' energy: -70.509 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -81.630 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1219.349222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.949222 (E_RNA) where: Base-Base interactions energy: -733.967 where: short stacking energy: -316.542 Base-Backbone interact. energy: 5.248 local terms energy: -368.229528 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -85.272 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -92.447 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1122.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.426458 (E_RNA) where: Base-Base interactions energy: -688.090 where: short stacking energy: -306.444 Base-Backbone interact. energy: -0.918 local terms energy: -314.418700 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -82.025 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -927.085752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.085752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.685752 (E_RNA) where: Base-Base interactions energy: -526.387 where: short stacking energy: -217.776 Base-Backbone interact. energy: -0.760 local terms energy: -277.538667 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -70.990 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -867.002476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.002476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.602476 (E_RNA) where: Base-Base interactions energy: -481.949 where: short stacking energy: -207.537 Base-Backbone interact. energy: -0.776 local terms energy: -270.877792 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -753.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.668596 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.787 local terms energy: -256.858005 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -739.836663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.836663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.036663 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -177.939 Base-Backbone interact. energy: 2.077 local terms energy: -236.926885 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -60.905 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1392.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.220358 (E_RNA) where: Base-Base interactions energy: -888.901 where: short stacking energy: -359.887 Base-Backbone interact. energy: -1.858 local terms energy: -386.460915 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -81.745 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -107.815 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1354.555375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.555375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.555375 (E_RNA) where: Base-Base interactions energy: -860.439 where: short stacking energy: -362.671 Base-Backbone interact. energy: 0.426 local terms energy: -377.542105 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -109.333 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1346.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.909209 (E_RNA) where: Base-Base interactions energy: -849.446 where: short stacking energy: -336.646 Base-Backbone interact. energy: -2.851 local terms energy: -369.612381 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -80.451 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -93.612 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1228.679207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.679207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.879207 (E_RNA) where: Base-Base interactions energy: -750.041 where: short stacking energy: -313.711 Base-Backbone interact. energy: 1.289 local terms energy: -352.126757 where: bonds (distance) C4'-P energy: -70.602 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -90.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1176.037115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.037115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.037115 (E_RNA) where: Base-Base interactions energy: -695.397 where: short stacking energy: -289.689 Base-Backbone interact. energy: -0.562 local terms energy: -354.078173 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -70.335 flat angles C4'-P-C4' energy: -80.479 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1118.191273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.191273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.191273 (E_RNA) where: Base-Base interactions energy: -667.751 where: short stacking energy: -272.347 Base-Backbone interact. energy: -1.614 local terms energy: -322.825892 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -65.859 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -961.098315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.098315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.098315 (E_RNA) where: Base-Base interactions energy: -546.648 where: short stacking energy: -247.941 Base-Backbone interact. energy: -0.535 local terms energy: -287.915066 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -889.714017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.514017 (E_RNA) where: Base-Base interactions energy: -498.008 where: short stacking energy: -228.615 Base-Backbone interact. energy: 0.026 local terms energy: -276.532334 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -46.416 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -762.674723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.274723 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -178.936 Base-Backbone interact. energy: -1.402 local terms energy: -265.046002 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -733.148122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548122 (E_RNA) where: Base-Base interactions energy: -366.042 where: short stacking energy: -158.742 Base-Backbone interact. energy: 1.676 local terms energy: -257.182220 where: bonds (distance) C4'-P energy: -66.099 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1396.130134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.130134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.930134 (E_RNA) where: Base-Base interactions energy: -881.434 where: short stacking energy: -368.438 Base-Backbone interact. energy: -0.519 local terms energy: -398.978062 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -59.735 tors. eta vs tors. theta energy: -107.391 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1358.417428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.417428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.617428 (E_RNA) where: Base-Base interactions energy: -860.818 where: short stacking energy: -371.400 Base-Backbone interact. energy: -2.473 local terms energy: -376.326810 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -101.875 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1304.042957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.042957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.242957 (E_RNA) where: Base-Base interactions energy: -829.794 where: short stacking energy: -312.276 Base-Backbone interact. energy: -5.486 local terms energy: -349.963074 where: bonds (distance) C4'-P energy: -61.220 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -56.289 tors. eta vs tors. theta energy: -88.295 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1250.220012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.220012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.420012 (E_RNA) where: Base-Base interactions energy: -750.302 where: short stacking energy: -318.474 Base-Backbone interact. energy: 2.794 local terms energy: -374.912247 where: bonds (distance) C4'-P energy: -71.224 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -90.429 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1204.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.533486 (E_RNA) where: Base-Base interactions energy: -746.211 where: short stacking energy: -306.012 Base-Backbone interact. energy: -1.140 local terms energy: -331.182664 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -87.992 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1132.789807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.789807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.589807 (E_RNA) where: Base-Base interactions energy: -667.517 where: short stacking energy: -290.730 Base-Backbone interact. energy: 0.590 local terms energy: -341.662905 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -78.222 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -936.552109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.552109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.952109 (E_RNA) where: Base-Base interactions energy: -519.803 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.070 local terms energy: -286.079945 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -846.055039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.055039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.455039 (E_RNA) where: Base-Base interactions energy: -462.145 where: short stacking energy: -218.148 Base-Backbone interact. energy: -0.911 local terms energy: -271.399104 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -47.422 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -745.840118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.840118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.240118 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -182.141 Base-Backbone interact. energy: 1.312 local terms energy: -239.416598 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -711.462508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.462508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062508 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.522 local terms energy: -234.702072 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1390.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.753368 (E_RNA) where: Base-Base interactions energy: -865.922 where: short stacking energy: -379.863 Base-Backbone interact. energy: -1.325 local terms energy: -406.506002 where: bonds (distance) C4'-P energy: -74.813 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -82.795 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -111.837 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1352.755688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.755688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.555688 (E_RNA) where: Base-Base interactions energy: -847.848 where: short stacking energy: -361.304 Base-Backbone interact. energy: 1.379 local terms energy: -391.086712 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -103.844 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1307.316281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.316281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.916281 (E_RNA) where: Base-Base interactions energy: -822.693 where: short stacking energy: -338.974 Base-Backbone interact. energy: -3.355 local terms energy: -358.867719 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -81.091 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -95.056 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1231.166433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.166433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.366433 (E_RNA) where: Base-Base interactions energy: -734.587 where: short stacking energy: -311.871 Base-Backbone interact. energy: -2.075 local terms energy: -375.704198 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -71.947 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -109.286 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1202.491425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.491425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.491425 (E_RNA) where: Base-Base interactions energy: -732.194 where: short stacking energy: -327.409 Base-Backbone interact. energy: 3.469 local terms energy: -347.766880 where: bonds (distance) C4'-P energy: -66.396 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -85.950 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1121.444871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.444871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.044871 (E_RNA) where: Base-Base interactions energy: -680.089 where: short stacking energy: -294.323 Base-Backbone interact. energy: -1.255 local terms energy: -317.700744 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -74.755 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1002.865801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.865801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.465801 (E_RNA) where: Base-Base interactions energy: -580.325 where: short stacking energy: -246.051 Base-Backbone interact. energy: -2.629 local terms energy: -297.512117 where: bonds (distance) C4'-P energy: -67.764 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -829.483018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.483018 (E_RNA) where: Base-Base interactions energy: -453.705 where: short stacking energy: -198.904 Base-Backbone interact. energy: 6.579 local terms energy: -265.357720 where: bonds (distance) C4'-P energy: -61.891 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -43.482 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -762.484838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.484838 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -169.503 Base-Backbone interact. energy: 1.172 local terms energy: -265.590768 where: bonds (distance) C4'-P energy: -62.151 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -36.158 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -693.804435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204435 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -160.066 Base-Backbone interact. energy: -1.246 local terms energy: -228.395803 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -20.601 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1389.781991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.781991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.381991 (E_RNA) where: Base-Base interactions energy: -877.367 where: short stacking energy: -378.791 Base-Backbone interact. energy: -0.429 local terms energy: -398.586628 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -113.402 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1361.010535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.010535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.810535 (E_RNA) where: Base-Base interactions energy: -858.253 where: short stacking energy: -349.599 Base-Backbone interact. energy: -1.171 local terms energy: -386.386062 where: bonds (distance) C4'-P energy: -76.826 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -111.450 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1315.559314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.559314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.359314 (E_RNA) where: Base-Base interactions energy: -832.688 where: short stacking energy: -334.858 Base-Backbone interact. energy: -2.236 local terms energy: -356.434955 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -59.402 tors. eta vs tors. theta energy: -88.774 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1221.015828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.015828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.215828 (E_RNA) where: Base-Base interactions energy: -753.784 where: short stacking energy: -308.847 Base-Backbone interact. energy: 0.315 local terms energy: -339.746784 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -74.225 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -90.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1198.192855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.192855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.392855 (E_RNA) where: Base-Base interactions energy: -713.815 where: short stacking energy: -318.299 Base-Backbone interact. energy: 2.711 local terms energy: -359.288712 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -72.722 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -92.012 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1145.363072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.363072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.163072 (E_RNA) where: Base-Base interactions energy: -693.361 where: short stacking energy: -314.242 Base-Backbone interact. energy: -1.600 local terms energy: -326.202426 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -92.073 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -981.658961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.658961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.058961 (E_RNA) where: Base-Base interactions energy: -558.194 where: short stacking energy: -233.733 Base-Backbone interact. energy: 0.110 local terms energy: -293.974212 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -793.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.770408 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -177.668 Base-Backbone interact. energy: -1.035 local terms energy: -259.385111 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -22.727 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -743.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892861 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -185.556 Base-Backbone interact. energy: -1.760 local terms energy: -253.995794 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -708.547018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.547018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147018 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -149.343 Base-Backbone interact. energy: -2.077 local terms energy: -228.574829 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1385.765316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.765316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.965316 (E_RNA) where: Base-Base interactions energy: -865.999 where: short stacking energy: -373.031 Base-Backbone interact. energy: -1.934 local terms energy: -399.032728 where: bonds (distance) C4'-P energy: -77.926 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -107.062 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1372.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.861745 (E_RNA) where: Base-Base interactions energy: -883.981 where: short stacking energy: -364.218 Base-Backbone interact. energy: -0.736 local terms energy: -380.145510 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -102.737 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1320.531175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.531175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.531175 (E_RNA) where: Base-Base interactions energy: -803.871 where: short stacking energy: -315.864 Base-Backbone interact. energy: -3.646 local terms energy: -387.014142 where: bonds (distance) C4'-P energy: -75.736 bonds (distance) P-C4' energy: -77.963 flat angles C4'-P-C4' energy: -87.417 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1238.739912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.739912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.939912 (E_RNA) where: Base-Base interactions energy: -761.050 where: short stacking energy: -337.875 Base-Backbone interact. energy: -2.648 local terms energy: -347.242708 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1164.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.723528 (E_RNA) where: Base-Base interactions energy: -700.578 where: short stacking energy: -318.768 Base-Backbone interact. energy: -2.168 local terms energy: -337.978006 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1125.981348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.981348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.581348 (E_RNA) where: Base-Base interactions energy: -661.819 where: short stacking energy: -294.645 Base-Backbone interact. energy: -2.366 local terms energy: -339.396181 where: bonds (distance) C4'-P energy: -73.835 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -77.939 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -976.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.334599 (E_RNA) where: Base-Base interactions energy: -555.170 where: short stacking energy: -241.711 Base-Backbone interact. energy: -0.205 local terms energy: -301.959631 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -775.671190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.671190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.871190 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -182.984 Base-Backbone interact. energy: -3.062 local terms energy: -253.250209 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -800.555676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.555676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.155676 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -181.950 Base-Backbone interact. energy: -1.999 local terms energy: -282.328443 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -77.941 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -726.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677129 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -165.013 Base-Backbone interact. energy: 0.998 local terms energy: -245.805279 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1402.251705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.251705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.851705 (E_RNA) where: Base-Base interactions energy: -892.773 where: short stacking energy: -375.243 Base-Backbone interact. energy: 1.247 local terms energy: -397.325994 where: bonds (distance) C4'-P energy: -79.814 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -107.811 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1379.379435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.379435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.179435 (E_RNA) where: Base-Base interactions energy: -900.766 where: short stacking energy: -361.388 Base-Backbone interact. energy: -2.310 local terms energy: -361.103535 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -77.748 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -102.081 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1317.558585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.558585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.158585 (E_RNA) where: Base-Base interactions energy: -837.101 where: short stacking energy: -328.153 Base-Backbone interact. energy: -2.566 local terms energy: -355.491328 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -93.334 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1243.539970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.739970 (E_RNA) where: Base-Base interactions energy: -770.451 where: short stacking energy: -319.586 Base-Backbone interact. energy: -0.658 local terms energy: -344.631200 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -71.680 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -86.914 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1178.135775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.135775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.135775 (E_RNA) where: Base-Base interactions energy: -716.489 where: short stacking energy: -315.392 Base-Backbone interact. energy: -2.510 local terms energy: -333.136003 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -82.689 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1110.631573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.631573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.631573 (E_RNA) where: Base-Base interactions energy: -659.715 where: short stacking energy: -287.030 Base-Backbone interact. energy: -1.147 local terms energy: -323.769826 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -80.674 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -972.610281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.610281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.610281 (E_RNA) where: Base-Base interactions energy: -556.837 where: short stacking energy: -241.943 Base-Backbone interact. energy: 0.316 local terms energy: -290.089247 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -795.992191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.992191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.792191 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -187.043 Base-Backbone interact. energy: 1.898 local terms energy: -267.844769 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -64.056 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -32.673 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -754.447287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.247287 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.316 local terms energy: -271.242170 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -749.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.680874 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -174.354 Base-Backbone interact. energy: 3.506 local terms energy: -249.391997 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1396.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.826616 (E_RNA) where: Base-Base interactions energy: -875.121 where: short stacking energy: -375.594 Base-Backbone interact. energy: -1.310 local terms energy: -401.395882 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -86.426 flat angles P-C4'-P energy: -61.558 tors. eta vs tors. theta energy: -110.094 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1366.695848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.695848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.495848 (E_RNA) where: Base-Base interactions energy: -857.688 where: short stacking energy: -344.693 Base-Backbone interact. energy: -0.928 local terms energy: -392.879862 where: bonds (distance) C4'-P energy: -67.501 bonds (distance) P-C4' energy: -77.650 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -105.317 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1320.893545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.893545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.893545 (E_RNA) where: Base-Base interactions energy: -841.733 where: short stacking energy: -340.375 Base-Backbone interact. energy: -1.952 local terms energy: -351.209290 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -95.140 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1278.149394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.149394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.349394 (E_RNA) where: Base-Base interactions energy: -788.049 where: short stacking energy: -344.713 Base-Backbone interact. energy: -1.045 local terms energy: -361.255801 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -74.405 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1227.811234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.811234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.611234 (E_RNA) where: Base-Base interactions energy: -737.079 where: short stacking energy: -333.872 Base-Backbone interact. energy: -1.878 local terms energy: -364.654302 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -77.418 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1108.485802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.485802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.485802 (E_RNA) where: Base-Base interactions energy: -650.982 where: short stacking energy: -286.567 Base-Backbone interact. energy: -1.868 local terms energy: -329.635574 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -75.338 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -976.326221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.326221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.526221 (E_RNA) where: Base-Base interactions energy: -568.691 where: short stacking energy: -248.600 Base-Backbone interact. energy: -0.154 local terms energy: -279.681963 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -765.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.198416 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -175.370 Base-Backbone interact. energy: 5.906 local terms energy: -237.887458 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -765.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.603550 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -195.871 Base-Backbone interact. energy: -1.470 local terms energy: -257.889505 where: bonds (distance) C4'-P energy: -66.322 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -699.547675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.547675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947675 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -155.367 Base-Backbone interact. energy: -1.707 local terms energy: -222.295115 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -21.322 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1388.573767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.573767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.773767 (E_RNA) where: Base-Base interactions energy: -875.345 where: short stacking energy: -370.781 Base-Backbone interact. energy: -1.593 local terms energy: -392.835102 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -56.009 tors. eta vs tors. theta energy: -117.332 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1373.842429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.842429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.642429 (E_RNA) where: Base-Base interactions energy: -873.594 where: short stacking energy: -349.923 Base-Backbone interact. energy: -0.076 local terms energy: -384.972970 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -106.117 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1305.951178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.951178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.151178 (E_RNA) where: Base-Base interactions energy: -824.891 where: short stacking energy: -318.331 Base-Backbone interact. energy: -5.544 local terms energy: -347.715662 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -96.555 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1246.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.355937 (E_RNA) where: Base-Base interactions energy: -769.537 where: short stacking energy: -319.149 Base-Backbone interact. energy: 2.180 local terms energy: -356.998521 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -95.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1202.216239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.216239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.216239 (E_RNA) where: Base-Base interactions energy: -717.190 where: short stacking energy: -324.520 Base-Backbone interact. energy: 1.401 local terms energy: -360.428060 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -91.393 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1122.317303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.317303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.517303 (E_RNA) where: Base-Base interactions energy: -659.645 where: short stacking energy: -288.667 Base-Backbone interact. energy: -1.201 local terms energy: -333.671325 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -85.922 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -984.013933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.013933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.213933 (E_RNA) where: Base-Base interactions energy: -569.488 where: short stacking energy: -237.838 Base-Backbone interact. energy: -0.889 local terms energy: -285.836973 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -57.641 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: 205 Temperature: 1.250000 Total energy: -799.608404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.608404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.208404 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -200.823 Base-Backbone interact. energy: -2.341 local terms energy: -256.602562 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -48.650 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -753.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.991593 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -197.802 Base-Backbone interact. energy: 1.814 local terms energy: -227.358567 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -749.555582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.555582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.955582 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -193.807 Base-Backbone interact. energy: 2.123 local terms energy: -252.019082 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -30.118 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1393.861813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.861813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.861813 (E_RNA) where: Base-Base interactions energy: -884.272 where: short stacking energy: -381.735 Base-Backbone interact. energy: -1.305 local terms energy: -391.284301 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -55.059 tors. eta vs tors. theta energy: -107.776 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1358.494445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.494445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.294445 (E_RNA) where: Base-Base interactions energy: -863.229 where: short stacking energy: -368.114 Base-Backbone interact. energy: -0.806 local terms energy: -379.259077 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -58.648 tors. eta vs tors. theta energy: -113.219 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1334.360879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.360879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.960879 (E_RNA) where: Base-Base interactions energy: -853.506 where: short stacking energy: -335.881 Base-Backbone interact. energy: -1.951 local terms energy: -356.504719 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -102.723 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1244.561211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.561211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.961211 (E_RNA) where: Base-Base interactions energy: -776.967 where: short stacking energy: -329.875 Base-Backbone interact. energy: -0.507 local terms energy: -337.487279 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -75.142 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -90.107 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1174.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.317960 (E_RNA) where: Base-Base interactions energy: -706.518 where: short stacking energy: -311.401 Base-Backbone interact. energy: -1.604 local terms energy: -340.195628 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -73.525 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -79.012 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1144.592502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.592502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.792502 (E_RNA) where: Base-Base interactions energy: -685.463 where: short stacking energy: -296.784 Base-Backbone interact. energy: -1.053 local terms energy: -330.275966 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -70.147 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -90.849 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -995.963345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.963345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.363345 (E_RNA) where: Base-Base interactions energy: -553.765 where: short stacking energy: -242.415 Base-Backbone interact. energy: -1.756 local terms energy: -310.842752 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -773.181627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.181627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.781627 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -192.564 Base-Backbone interact. energy: -1.937 local terms energy: -238.727209 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -784.382571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.382571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.982571 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -200.570 Base-Backbone interact. energy: 0.099 local terms energy: -239.679564 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -750.173837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.573837 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -179.419 Base-Backbone interact. energy: -3.157 local terms energy: -248.992767 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -23.818 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1397.137724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.137724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.737724 (E_RNA) where: Base-Base interactions energy: -888.828 where: short stacking energy: -372.786 Base-Backbone interact. energy: 1.417 local terms energy: -396.326461 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -90.623 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -111.073 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1354.990894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.990894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.590894 (E_RNA) where: Base-Base interactions energy: -851.942 where: short stacking energy: -356.892 Base-Backbone interact. energy: 0.782 local terms energy: -390.430890 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -88.290 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -104.593 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1292.368769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.368769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.768769 (E_RNA) where: Base-Base interactions energy: -829.078 where: short stacking energy: -338.129 Base-Backbone interact. energy: -1.442 local terms energy: -341.247991 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1239.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.445309 (E_RNA) where: Base-Base interactions energy: -760.913 where: short stacking energy: -318.924 Base-Backbone interact. energy: -2.267 local terms energy: -350.265802 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -86.540 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1191.483229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.883229 (E_RNA) where: Base-Base interactions energy: -719.232 where: short stacking energy: -333.423 Base-Backbone interact. energy: -0.517 local terms energy: -342.134213 where: bonds (distance) C4'-P energy: -64.513 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -95.006 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1152.650744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.650744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.050744 (E_RNA) where: Base-Base interactions energy: -687.705 where: short stacking energy: -287.685 Base-Backbone interact. energy: -2.009 local terms energy: -333.337628 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -77.775 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -993.798536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.798536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.198536 (E_RNA) where: Base-Base interactions energy: -576.959 where: short stacking energy: -256.637 Base-Backbone interact. energy: 0.040 local terms energy: -287.280007 where: bonds (distance) C4'-P energy: -70.178 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -826.242112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.242112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.642112 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -201.709 Base-Backbone interact. energy: 0.575 local terms energy: -269.439503 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -40.036 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -775.360840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.360840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.760840 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -183.536 Base-Backbone interact. energy: -1.578 local terms energy: -269.925824 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -752.447581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.447581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.047581 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.528 local terms energy: -262.220233 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1408.704994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.704994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.904994 (E_RNA) where: Base-Base interactions energy: -881.878 where: short stacking energy: -384.212 Base-Backbone interact. energy: -1.947 local terms energy: -406.080018 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -87.608 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -111.949 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1367.213725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.213725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.013725 (E_RNA) where: Base-Base interactions energy: -859.565 where: short stacking energy: -359.799 Base-Backbone interact. energy: -1.290 local terms energy: -391.159432 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -89.494 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -112.242 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1285.783923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.783923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.983923 (E_RNA) where: Base-Base interactions energy: -804.835 where: short stacking energy: -333.230 Base-Backbone interact. energy: -2.639 local terms energy: -350.509493 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -74.069 flat angles C4'-P-C4' energy: -78.572 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -87.481 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1243.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.225541 (E_RNA) where: Base-Base interactions energy: -757.169 where: short stacking energy: -325.965 Base-Backbone interact. energy: -1.135 local terms energy: -356.921350 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -77.866 flat angles C4'-P-C4' energy: -79.029 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1158.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.218858 (E_RNA) where: Base-Base interactions energy: -693.869 where: short stacking energy: -313.511 Base-Backbone interact. energy: -1.071 local terms energy: -343.278987 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -81.631 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1127.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.403106 (E_RNA) where: Base-Base interactions energy: -667.042 where: short stacking energy: -303.305 Base-Backbone interact. energy: -0.261 local terms energy: -336.100227 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -91.988 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -985.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.040668 (E_RNA) where: Base-Base interactions energy: -558.762 where: short stacking energy: -239.473 Base-Backbone interact. energy: -0.993 local terms energy: -298.285011 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -71.138 flat angles C4'-P-C4' energy: -68.365 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -846.542152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.542152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.942152 (E_RNA) where: Base-Base interactions energy: -475.991 where: short stacking energy: -213.672 Base-Backbone interact. energy: 0.770 local terms energy: -259.721003 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -739.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.728787 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -175.195 Base-Backbone interact. energy: 2.110 local terms energy: -246.061602 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -27.426 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -716.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143230 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -178.416 Base-Backbone interact. energy: 0.967 local terms energy: -224.059916 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -22.884 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1400.440621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.440621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.440621 (E_RNA) where: Base-Base interactions energy: -884.350 where: short stacking energy: -380.874 Base-Backbone interact. energy: -0.787 local terms energy: -398.303914 where: bonds (distance) C4'-P energy: -75.214 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -85.810 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -110.610 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1335.913461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.913461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.513461 (E_RNA) where: Base-Base interactions energy: -856.503 where: short stacking energy: -358.337 Base-Backbone interact. energy: -0.403 local terms energy: -365.608101 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -85.407 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -100.168 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1307.712607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.712607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.512607 (E_RNA) where: Base-Base interactions energy: -822.154 where: short stacking energy: -328.679 Base-Backbone interact. energy: -3.661 local terms energy: -357.698177 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -100.952 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1243.800950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.800950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.200950 (E_RNA) where: Base-Base interactions energy: -781.719 where: short stacking energy: -323.437 Base-Backbone interact. energy: -2.410 local terms energy: -330.071566 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -80.642 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1180.663766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.663766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.463766 (E_RNA) where: Base-Base interactions energy: -729.022 where: short stacking energy: -321.121 Base-Backbone interact. energy: -1.805 local terms energy: -325.636511 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -82.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1129.720781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.720781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.120781 (E_RNA) where: Base-Base interactions energy: -658.253 where: short stacking energy: -271.353 Base-Backbone interact. energy: -2.218 local terms energy: -339.649172 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -73.730 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -81.938 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1017.640461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.640461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.840461 (E_RNA) where: Base-Base interactions energy: -581.374 where: short stacking energy: -244.024 Base-Backbone interact. energy: 1.589 local terms energy: -310.055195 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -764.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.970819 (E_RNA) where: Base-Base interactions energy: -408.928 where: short stacking energy: -206.032 Base-Backbone interact. energy: -0.713 local terms energy: -243.329939 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -37.129 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -854.907988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.907988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.307988 (E_RNA) where: Base-Base interactions energy: -468.296 where: short stacking energy: -203.210 Base-Backbone interact. energy: -1.058 local terms energy: -273.954200 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -53.400 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -728.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.474392 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.417 local terms energy: -252.024190 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -22.959 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1413.049790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.049790 (E_RNA) where: Base-Base interactions energy: -896.653 where: short stacking energy: -399.369 Base-Backbone interact. energy: -1.790 local terms energy: -397.606650 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -88.325 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -114.440 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1367.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.022527 (E_RNA) where: Base-Base interactions energy: -860.261 where: short stacking energy: -369.377 Base-Backbone interact. energy: -0.774 local terms energy: -392.988052 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -74.922 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -108.492 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1294.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.635988 (E_RNA) where: Base-Base interactions energy: -823.254 where: short stacking energy: -331.495 Base-Backbone interact. energy: -0.543 local terms energy: -351.838492 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -86.042 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1207.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.208894 (E_RNA) where: Base-Base interactions energy: -744.073 where: short stacking energy: -312.177 Base-Backbone interact. energy: -2.704 local terms energy: -336.431753 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -77.332 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1222.613583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.613583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.813583 (E_RNA) where: Base-Base interactions energy: -736.504 where: short stacking energy: -330.637 Base-Backbone interact. energy: -1.223 local terms energy: -357.087386 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -69.825 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -96.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1157.530240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.530240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.330240 (E_RNA) where: Base-Base interactions energy: -707.060 where: short stacking energy: -309.341 Base-Backbone interact. energy: -0.938 local terms energy: -325.332905 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -95.879 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1012.263602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.263602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.263602 (E_RNA) where: Base-Base interactions energy: -587.028 where: short stacking energy: -245.544 Base-Backbone interact. energy: 1.783 local terms energy: -301.018798 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -60.581 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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -788.484608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.084608 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -179.150 Base-Backbone interact. energy: -0.590 local terms energy: -264.821052 where: bonds (distance) C4'-P energy: -67.322 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -820.974457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.974457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.774457 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -208.762 Base-Backbone interact. energy: -2.025 local terms energy: -249.377213 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -34.670 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -746.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.412944 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -179.291 Base-Backbone interact. energy: -0.786 local terms energy: -250.095306 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1410.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.595607 (E_RNA) where: Base-Base interactions energy: -902.369 where: short stacking energy: -384.946 Base-Backbone interact. energy: -1.466 local terms energy: -389.760587 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -107.024 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1343.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.862038 (E_RNA) where: Base-Base interactions energy: -852.252 where: short stacking energy: -345.655 Base-Backbone interact. energy: -2.886 local terms energy: -362.724342 where: bonds (distance) C4'-P energy: -71.759 bonds (distance) P-C4' energy: -74.188 flat angles C4'-P-C4' energy: -77.016 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -90.003 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1323.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.934901 (E_RNA) where: Base-Base interactions energy: -827.028 where: short stacking energy: -349.458 Base-Backbone interact. energy: -1.241 local terms energy: -379.666053 where: bonds (distance) C4'-P energy: -79.233 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -107.699 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1262.469036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.469036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.869036 (E_RNA) where: Base-Base interactions energy: -771.132 where: short stacking energy: -326.870 Base-Backbone interact. energy: -1.817 local terms energy: -359.919760 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -74.731 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -94.300 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1181.571567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.571567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.571567 (E_RNA) where: Base-Base interactions energy: -723.577 where: short stacking energy: -323.282 Base-Backbone interact. energy: -0.902 local terms energy: -331.092937 where: bonds (distance) C4'-P energy: -60.049 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1151.832549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.832549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.832549 (E_RNA) where: Base-Base interactions energy: -684.754 where: short stacking energy: -300.864 Base-Backbone interact. energy: -0.894 local terms energy: -340.185131 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -84.605 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -973.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.700232 (E_RNA) where: Base-Base interactions energy: -564.722 where: short stacking energy: -251.120 Base-Backbone interact. energy: 0.070 local terms energy: -281.048139 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -836.544405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.544405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.144405 (E_RNA) where: Base-Base interactions energy: -475.517 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.069 local terms energy: -247.558817 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -763.855920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.855920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.655920 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -178.639 Base-Backbone interact. energy: -2.805 local terms energy: -247.910523 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -34.752 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -726.487462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.487462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287462 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.083 local terms energy: -239.676842 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -39.256 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1388.849801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.849801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.849801 (E_RNA) where: Base-Base interactions energy: -873.531 where: short stacking energy: -359.686 Base-Backbone interact. energy: -0.047 local terms energy: -398.271218 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -84.796 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -118.814 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1343.935217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.935217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.935217 (E_RNA) where: Base-Base interactions energy: -832.160 where: short stacking energy: -330.595 Base-Backbone interact. energy: -3.182 local terms energy: -382.593291 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -85.678 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -96.132 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1353.796235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.796235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.396235 (E_RNA) where: Base-Base interactions energy: -846.292 where: short stacking energy: -372.855 Base-Backbone interact. energy: -2.296 local terms energy: -391.807832 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -112.335 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1243.704865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.704865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.504865 (E_RNA) where: Base-Base interactions energy: -775.464 where: short stacking energy: -323.860 Base-Backbone interact. energy: -0.531 local terms energy: -343.510298 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -78.784 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -94.972 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: 212 Temperature: 1.100000 Total energy: -1167.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.574357 (E_RNA) where: Base-Base interactions energy: -704.766 where: short stacking energy: -313.164 Base-Backbone interact. energy: -1.732 local terms energy: -331.075603 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1170.328572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.328572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.528572 (E_RNA) where: Base-Base interactions energy: -694.656 where: short stacking energy: -308.546 Base-Backbone interact. energy: 0.047 local terms energy: -347.918743 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -82.146 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1044.191001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.191001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.391001 (E_RNA) where: Base-Base interactions energy: -613.827 where: short stacking energy: -278.156 Base-Backbone interact. energy: -1.720 local terms energy: -300.844437 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -836.065335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.065335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.465335 (E_RNA) where: Base-Base interactions energy: -439.668 where: short stacking energy: -186.540 Base-Backbone interact. energy: -1.176 local terms energy: -283.621047 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -737.511260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.511260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.511260 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -162.663 Base-Backbone interact. energy: 0.879 local terms energy: -242.589599 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -737.359853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.359853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159853 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -185.532 Base-Backbone interact. energy: 1.394 local terms energy: -236.731786 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -31.682 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1403.013038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.613038 (E_RNA) where: Base-Base interactions energy: -889.930 where: short stacking energy: -365.966 Base-Backbone interact. energy: -3.362 local terms energy: -396.321442 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -110.450 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1370.659757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.659757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.459757 (E_RNA) where: Base-Base interactions energy: -860.485 where: short stacking energy: -362.952 Base-Backbone interact. energy: 0.323 local terms energy: -395.298023 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -61.175 tors. eta vs tors. theta energy: -111.156 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1321.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.630220 (E_RNA) where: Base-Base interactions energy: -833.745 where: short stacking energy: -324.184 Base-Backbone interact. energy: -0.562 local terms energy: -357.322974 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -78.907 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -91.802 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1268.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.681881 (E_RNA) where: Base-Base interactions energy: -788.120 where: short stacking energy: -333.310 Base-Backbone interact. energy: 1.411 local terms energy: -351.972999 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -95.997 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1205.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.609571 (E_RNA) where: Base-Base interactions energy: -718.907 where: short stacking energy: -330.607 Base-Backbone interact. energy: -0.847 local terms energy: -355.854955 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -92.181 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1157.615209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.615209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.015209 (E_RNA) where: Base-Base interactions energy: -705.128 where: short stacking energy: -298.548 Base-Backbone interact. energy: -1.295 local terms energy: -321.592196 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -62.503 tors. eta vs tors. theta energy: -76.335 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -982.207658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.207658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.007658 (E_RNA) where: Base-Base interactions energy: -581.108 where: short stacking energy: -239.458 Base-Backbone interact. energy: 2.448 local terms energy: -279.347403 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -851.146923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.146923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.946923 (E_RNA) where: Base-Base interactions energy: -456.494 where: short stacking energy: -217.794 Base-Backbone interact. energy: -0.838 local terms energy: -278.614783 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -51.635 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -791.072007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.072007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.272007 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -198.295 Base-Backbone interact. energy: 1.057 local terms energy: -259.223513 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -63.368 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -724.515385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.515385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915385 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -166.465 Base-Backbone interact. energy: 2.552 local terms energy: -245.490095 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -27.866 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1405.498670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.498670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.698670 (E_RNA) where: Base-Base interactions energy: -894.453 where: short stacking energy: -362.811 Base-Backbone interact. energy: -1.857 local terms energy: -399.388117 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -72.301 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -105.279 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1361.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.776936 (E_RNA) where: Base-Base interactions energy: -839.586 where: short stacking energy: -363.733 Base-Backbone interact. energy: -0.959 local terms energy: -407.232135 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -71.207 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -110.721 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1309.653107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.653107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.453107 (E_RNA) where: Base-Base interactions energy: -821.716 where: short stacking energy: -334.446 Base-Backbone interact. energy: -3.372 local terms energy: -360.365023 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -58.926 tors. eta vs tors. theta energy: -94.167 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1281.696756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.696756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.896756 (E_RNA) where: Base-Base interactions energy: -795.863 where: short stacking energy: -337.042 Base-Backbone interact. energy: 1.339 local terms energy: -359.372981 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -97.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1213.898293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.898293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.298293 (E_RNA) where: Base-Base interactions energy: -733.181 where: short stacking energy: -323.055 Base-Backbone interact. energy: 0.624 local terms energy: -351.741874 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1148.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.664890 (E_RNA) where: Base-Base interactions energy: -701.166 where: short stacking energy: -300.102 Base-Backbone interact. energy: -2.272 local terms energy: -322.226587 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -91.163 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1001.959609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.959609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.359609 (E_RNA) where: Base-Base interactions energy: -578.309 where: short stacking energy: -257.958 Base-Backbone interact. energy: -2.596 local terms energy: -291.455140 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -831.409283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.409283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.009283 (E_RNA) where: Base-Base interactions energy: -450.165 where: short stacking energy: -205.532 Base-Backbone interact. energy: -2.053 local terms energy: -265.791565 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -750.237628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.237628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837628 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -179.104 Base-Backbone interact. energy: -0.257 local terms energy: -227.754360 where: bonds (distance) C4'-P energy: -61.149 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -727.046954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.046954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846954 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -187.269 Base-Backbone interact. energy: -1.040 local terms energy: -221.717584 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -29.757 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1418.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.913719 (E_RNA) where: Base-Base interactions energy: -890.851 where: short stacking energy: -370.463 Base-Backbone interact. energy: -1.318 local terms energy: -416.744141 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -61.095 tors. eta vs tors. theta energy: -112.109 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1374.228124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.228124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.828124 (E_RNA) where: Base-Base interactions energy: -867.029 where: short stacking energy: -359.122 Base-Backbone interact. energy: 0.039 local terms energy: -393.837581 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -90.994 flat angles P-C4'-P energy: -53.088 tors. eta vs tors. theta energy: -102.722 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1323.603127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.603127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.803127 (E_RNA) where: Base-Base interactions energy: -830.615 where: short stacking energy: -313.848 Base-Backbone interact. energy: -3.188 local terms energy: -361.999951 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -77.848 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -93.997 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1271.428912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.428912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.028912 (E_RNA) where: Base-Base interactions energy: -776.168 where: short stacking energy: -332.710 Base-Backbone interact. energy: -2.191 local terms energy: -370.670468 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -93.759 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1180.821452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.821452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.221452 (E_RNA) where: Base-Base interactions energy: -709.938 where: short stacking energy: -291.288 Base-Backbone interact. energy: 0.412 local terms energy: -341.695880 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -73.357 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1132.581249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.581249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.581249 (E_RNA) where: Base-Base interactions energy: -671.765 where: short stacking energy: -270.136 Base-Backbone interact. energy: -0.113 local terms energy: -334.703300 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -69.393 flat angles C4'-P-C4' energy: -67.448 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -80.387 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -990.699593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.699593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.899593 (E_RNA) where: Base-Base interactions energy: -566.617 where: short stacking energy: -235.311 Base-Backbone interact. energy: -0.032 local terms energy: -296.250430 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -70.667 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -769.712102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.312102 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -174.772 Base-Backbone interact. energy: -2.295 local terms energy: -257.717638 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -770.144505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.744505 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -178.581 Base-Backbone interact. energy: 0.850 local terms energy: -259.737259 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -734.255307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.255307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.055307 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -182.704 Base-Backbone interact. energy: 2.065 local terms energy: -241.525374 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -24.446 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1398.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.636344 (E_RNA) where: Base-Base interactions energy: -874.597 where: short stacking energy: -378.361 Base-Backbone interact. energy: -1.123 local terms energy: -407.916225 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -76.549 flat angles C4'-P-C4' energy: -80.240 flat angles P-C4'-P energy: -57.583 tors. eta vs tors. theta energy: -116.574 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1363.404529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.404529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.004529 (E_RNA) where: Base-Base interactions energy: -870.576 where: short stacking energy: -378.630 Base-Backbone interact. energy: 2.658 local terms energy: -382.085899 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -106.500 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1312.864430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.864430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.464430 (E_RNA) where: Base-Base interactions energy: -810.668 where: short stacking energy: -340.931 Base-Backbone interact. energy: -0.927 local terms energy: -378.868991 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -75.169 flat angles C4'-P-C4' energy: -81.498 flat angles P-C4'-P energy: -59.220 tors. eta vs tors. theta energy: -97.580 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1286.350632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.350632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.550632 (E_RNA) where: Base-Base interactions energy: -806.458 where: short stacking energy: -322.015 Base-Backbone interact. energy: -1.922 local terms energy: -350.170831 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -72.810 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -90.334 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1188.451794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.451794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.651794 (E_RNA) where: Base-Base interactions energy: -725.829 where: short stacking energy: -300.919 Base-Backbone interact. energy: -0.063 local terms energy: -334.759874 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -81.743 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1093.545793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.545793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.345793 (E_RNA) where: Base-Base interactions energy: -646.645 where: short stacking energy: -283.503 Base-Backbone interact. energy: -1.633 local terms energy: -321.067790 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -81.921 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -957.457086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.457086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.257086 (E_RNA) where: Base-Base interactions energy: -530.781 where: short stacking energy: -229.550 Base-Backbone interact. energy: -1.364 local terms energy: -301.111897 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -815.443602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.443602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.043602 (E_RNA) where: Base-Base interactions energy: -452.983 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.753 local terms energy: -248.307768 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -754.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520551 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -189.165 Base-Backbone interact. energy: -3.039 local terms energy: -249.877725 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -39.023 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -744.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.359767 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -165.908 Base-Backbone interact. energy: 2.801 local terms energy: -247.363132 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -25.308 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1423.926860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.926860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.526860 (E_RNA) where: Base-Base interactions energy: -906.321 where: short stacking energy: -397.479 Base-Backbone interact. energy: -1.102 local terms energy: -403.104400 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -81.404 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -121.658 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1353.653034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.653034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.453034 (E_RNA) where: Base-Base interactions energy: -840.416 where: short stacking energy: -358.025 Base-Backbone interact. energy: -1.193 local terms energy: -396.844152 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -106.553 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: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1268.137237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.137237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.337237 (E_RNA) where: Base-Base interactions energy: -785.138 where: short stacking energy: -334.969 Base-Backbone interact. energy: 0.205 local terms energy: -355.404203 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -96.276 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1274.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.818754 (E_RNA) where: Base-Base interactions energy: -796.779 where: short stacking energy: -319.753 Base-Backbone interact. energy: -1.606 local terms energy: -348.433549 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -89.004 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1198.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.391135 (E_RNA) where: Base-Base interactions energy: -722.681 where: short stacking energy: -301.007 Base-Backbone interact. energy: 2.979 local terms energy: -349.689101 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1117.302238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.302238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.102238 (E_RNA) where: Base-Base interactions energy: -658.557 where: short stacking energy: -305.312 Base-Backbone interact. energy: 1.579 local terms energy: -336.124196 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -72.691 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -81.454 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -971.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.746496 (E_RNA) where: Base-Base interactions energy: -577.195 where: short stacking energy: -238.756 Base-Backbone interact. energy: -1.687 local terms energy: -268.864386 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -780.661053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.661053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.261053 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -187.103 Base-Backbone interact. energy: 0.055 local terms energy: -269.786686 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -757.361326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.361326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.761326 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -175.784 Base-Backbone interact. energy: 1.465 local terms energy: -261.220999 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -37.143 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -749.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.584219 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -202.150 Base-Backbone interact. energy: 4.439 local terms energy: -255.419536 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -62.676 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -42.158 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1425.322368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.322368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.522368 (E_RNA) where: Base-Base interactions energy: -916.203 where: short stacking energy: -389.577 Base-Backbone interact. energy: -1.566 local terms energy: -397.753470 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -71.154 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -62.366 tors. eta vs tors. theta energy: -117.566 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1362.270433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.270433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.070433 (E_RNA) where: Base-Base interactions energy: -857.338 where: short stacking energy: -338.007 Base-Backbone interact. energy: -1.706 local terms energy: -388.026653 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -103.021 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1290.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.283096 (E_RNA) where: Base-Base interactions energy: -803.944 where: short stacking energy: -334.018 Base-Backbone interact. energy: -0.085 local terms energy: -358.253727 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -91.297 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1259.896232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.896232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.096232 (E_RNA) where: Base-Base interactions energy: -785.141 where: short stacking energy: -300.068 Base-Backbone interact. energy: -2.005 local terms energy: -353.950874 where: bonds (distance) C4'-P energy: -73.521 bonds (distance) P-C4' energy: -78.834 flat angles C4'-P-C4' energy: -69.884 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -81.162 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1178.229104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.229104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.229104 (E_RNA) where: Base-Base interactions energy: -705.443 where: short stacking energy: -309.391 Base-Backbone interact. energy: -0.206 local terms energy: -346.580351 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1097.848481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.848481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.048481 (E_RNA) where: Base-Base interactions energy: -653.774 where: short stacking energy: -278.868 Base-Backbone interact. energy: -2.260 local terms energy: -323.014830 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -77.152 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1009.741641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.741641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.941641 (E_RNA) where: Base-Base interactions energy: -611.618 where: short stacking energy: -244.948 Base-Backbone interact. energy: -1.551 local terms energy: -268.772907 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -51.486 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: 218 Temperature: 1.250000 Total energy: -775.367880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.367880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.767880 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -189.499 Base-Backbone interact. energy: 1.650 local terms energy: -261.139503 where: bonds (distance) C4'-P energy: -73.867 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -747.664794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.664794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.464794 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -187.624 Base-Backbone interact. energy: 0.964 local terms energy: -233.693978 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -26.203 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -723.993900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.993900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.193900 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -163.395 Base-Backbone interact. energy: 0.159 local terms energy: -242.100507 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -65.733 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1412.554775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.954775 (E_RNA) where: Base-Base interactions energy: -883.613 where: short stacking energy: -376.244 Base-Backbone interact. energy: -1.366 local terms energy: -415.975434 where: bonds (distance) C4'-P energy: -78.228 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -115.183 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1350.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.452991 (E_RNA) where: Base-Base interactions energy: -867.600 where: short stacking energy: -380.445 Base-Backbone interact. energy: 0.505 local terms energy: -371.358469 where: bonds (distance) C4'-P energy: -75.469 bonds (distance) P-C4' energy: -77.808 flat angles C4'-P-C4' energy: -74.835 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -96.025 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1300.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.625728 (E_RNA) where: Base-Base interactions energy: -815.953 where: short stacking energy: -339.261 Base-Backbone interact. energy: 3.814 local terms energy: -358.486299 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -74.847 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1248.374348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.374348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.374348 (E_RNA) where: Base-Base interactions energy: -793.977 where: short stacking energy: -326.578 Base-Backbone interact. energy: -1.478 local terms energy: -326.919102 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -76.229 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1194.329186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.329186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.529186 (E_RNA) where: Base-Base interactions energy: -719.374 where: short stacking energy: -321.222 Base-Backbone interact. energy: -0.369 local terms energy: -355.786999 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -96.749 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1074.248720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.248720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.448720 (E_RNA) where: Base-Base interactions energy: -625.832 where: short stacking energy: -282.915 Base-Backbone interact. energy: -1.715 local terms energy: -327.900853 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -81.746 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -994.122306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.122306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.322306 (E_RNA) where: Base-Base interactions energy: -602.148 where: short stacking energy: -236.015 Base-Backbone interact. energy: -5.005 local terms energy: -259.168832 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -778.600456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.400456 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -200.227 Base-Backbone interact. energy: -1.724 local terms energy: -255.905517 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -36.366 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -758.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.245086 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -192.309 Base-Backbone interact. energy: -0.194 local terms energy: -261.390522 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -36.698 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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -717.318479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.318479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918479 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -155.807 Base-Backbone interact. energy: 1.962 local terms energy: -246.286537 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1419.107496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.907496 (E_RNA) where: Base-Base interactions energy: -902.640 where: short stacking energy: -385.791 Base-Backbone interact. energy: -1.342 local terms energy: -399.925390 where: bonds (distance) C4'-P energy: -74.259 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -82.122 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -110.095 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1370.777814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.777814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.377814 (E_RNA) where: Base-Base interactions energy: -868.722 where: short stacking energy: -351.793 Base-Backbone interact. energy: 0.556 local terms energy: -389.211758 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -80.899 flat angles C4'-P-C4' energy: -83.560 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -95.316 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1297.414396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.414396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.214396 (E_RNA) where: Base-Base interactions energy: -812.415 where: short stacking energy: -331.469 Base-Backbone interact. energy: 0.267 local terms energy: -361.066305 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -87.382 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -93.129 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1270.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.062466 (E_RNA) where: Base-Base interactions energy: -789.451 where: short stacking energy: -314.453 Base-Backbone interact. energy: -0.592 local terms energy: -354.019766 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -81.281 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1175.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.140683 (E_RNA) where: Base-Base interactions energy: -703.854 where: short stacking energy: -318.991 Base-Backbone interact. energy: -0.046 local terms energy: -345.240410 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -88.905 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1073.634388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.634388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.634388 (E_RNA) where: Base-Base interactions energy: -620.263 where: short stacking energy: -286.172 Base-Backbone interact. energy: -1.193 local terms energy: -326.178212 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -75.599 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -984.710082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.710082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.110082 (E_RNA) where: Base-Base interactions energy: -571.752 where: short stacking energy: -238.030 Base-Backbone interact. energy: -2.258 local terms energy: -281.099783 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -74.972 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -785.227531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.227531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.827531 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -199.365 Base-Backbone interact. energy: -0.082 local terms energy: -267.181294 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -737.928616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.928616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.928616 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -178.581 Base-Backbone interact. energy: -1.529 local terms energy: -250.632692 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -730.279739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.279739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.679739 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -178.510 Base-Backbone interact. energy: -0.901 local terms energy: -235.758079 where: bonds (distance) C4'-P energy: -66.817 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1415.735173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.735173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.335173 (E_RNA) where: Base-Base interactions energy: -888.551 where: short stacking energy: -384.462 Base-Backbone interact. energy: -1.956 local terms energy: -411.828383 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -114.492 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1359.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.244602 (E_RNA) where: Base-Base interactions energy: -859.217 where: short stacking energy: -359.898 Base-Backbone interact. energy: 0.933 local terms energy: -389.960210 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -64.286 tors. eta vs tors. theta energy: -104.971 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1285.567877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.567877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.367877 (E_RNA) where: Base-Base interactions energy: -807.210 where: short stacking energy: -311.165 Base-Backbone interact. energy: -1.276 local terms energy: -352.881766 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -76.181 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -86.568 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1205.472090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.472090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.672090 (E_RNA) where: Base-Base interactions energy: -736.418 where: short stacking energy: -320.263 Base-Backbone interact. energy: 1.475 local terms energy: -342.728716 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -91.820 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1231.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.412588 (E_RNA) where: Base-Base interactions energy: -788.691 where: short stacking energy: -352.858 Base-Backbone interact. energy: -2.378 local terms energy: -316.343566 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -76.444 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1063.242589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.242589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.842589 (E_RNA) where: Base-Base interactions energy: -628.575 where: short stacking energy: -273.696 Base-Backbone interact. energy: -2.249 local terms energy: -310.018312 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -75.831 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -990.053849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.053849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.853849 (E_RNA) where: Base-Base interactions energy: -575.213 where: short stacking energy: -251.970 Base-Backbone interact. energy: -0.593 local terms energy: -290.047352 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -782.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.970591 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -205.427 Base-Backbone interact. energy: -0.546 local terms energy: -249.892065 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -28.944 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -735.429706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.429706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.229706 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -176.667 Base-Backbone interact. energy: 1.100 local terms energy: -238.355863 where: bonds (distance) C4'-P energy: -64.379 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -36.323 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -708.043397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.043397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243397 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -185.059 Base-Backbone interact. energy: -1.338 local terms energy: -225.744269 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1423.993910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.993910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.593910 (E_RNA) where: Base-Base interactions energy: -901.214 where: short stacking energy: -390.417 Base-Backbone interact. energy: -2.729 local terms energy: -406.650015 where: bonds (distance) C4'-P energy: -72.836 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -91.805 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -111.926 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1369.886386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.886386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.686386 (E_RNA) where: Base-Base interactions energy: -890.553 where: short stacking energy: -358.896 Base-Backbone interact. energy: 3.408 local terms energy: -367.541542 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -100.951 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1285.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.310104 (E_RNA) where: Base-Base interactions energy: -823.904 where: short stacking energy: -335.079 Base-Backbone interact. energy: -2.764 local terms energy: -334.642203 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -76.093 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -88.214 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1203.356856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.356856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.756856 (E_RNA) where: Base-Base interactions energy: -726.904 where: short stacking energy: -312.439 Base-Backbone interact. energy: 3.166 local terms energy: -350.019204 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -84.284 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1194.956293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.956293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.956293 (E_RNA) where: Base-Base interactions energy: -742.391 where: short stacking energy: -316.547 Base-Backbone interact. energy: -2.067 local terms energy: -324.498302 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -65.231 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1057.024196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.024196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.824196 (E_RNA) where: Base-Base interactions energy: -613.721 where: short stacking energy: -267.525 Base-Backbone interact. energy: -2.399 local terms energy: -316.703662 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -78.535 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -68.038 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1024.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.240722 (E_RNA) where: Base-Base interactions energy: -601.482 where: short stacking energy: -261.641 Base-Backbone interact. energy: -0.601 local terms energy: -294.157164 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -71.910 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -790.281064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.081064 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.463 local terms energy: -264.231998 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -35.444 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -747.316210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.316210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.316210 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -188.079 Base-Backbone interact. energy: 0.932 local terms energy: -248.198989 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -726.638432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.638432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.038432 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.782 local terms energy: -232.720467 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1408.603198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.403198 (E_RNA) where: Base-Base interactions energy: -898.210 where: short stacking energy: -365.748 Base-Backbone interact. energy: 2.229 local terms energy: -397.422165 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -106.623 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1356.045339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.045339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.645339 (E_RNA) where: Base-Base interactions energy: -869.457 where: short stacking energy: -374.827 Base-Backbone interact. energy: 1.721 local terms energy: -374.909953 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -107.051 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1293.734660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.734660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.734660 (E_RNA) where: Base-Base interactions energy: -815.799 where: short stacking energy: -331.682 Base-Backbone interact. energy: -1.566 local terms energy: -350.369637 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1179.111292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.111292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.511292 (E_RNA) where: Base-Base interactions energy: -719.952 where: short stacking energy: -315.570 Base-Backbone interact. energy: -0.329 local terms energy: -329.230165 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -79.273 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1181.066915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.066915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.866915 (E_RNA) where: Base-Base interactions energy: -732.036 where: short stacking energy: -304.768 Base-Backbone interact. energy: -1.224 local terms energy: -323.607393 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1072.006866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.006866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.206866 (E_RNA) where: Base-Base interactions energy: -620.007 where: short stacking energy: -275.944 Base-Backbone interact. energy: -0.258 local terms energy: -323.942119 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -73.065 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -73.589 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1012.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.390927 (E_RNA) where: Base-Base interactions energy: -595.813 where: short stacking energy: -265.942 Base-Backbone interact. energy: 4.581 local terms energy: -295.158516 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -791.194023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.194023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.594023 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.628 local terms energy: -275.001990 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -54.151 tors. eta vs tors. theta energy: -36.381 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -747.773259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.773259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373259 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.819 local terms energy: -255.304433 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -743.033728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.033728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.633728 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -161.606 Base-Backbone interact. energy: 0.530 local terms energy: -224.892337 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1409.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.556743 (E_RNA) where: Base-Base interactions energy: -903.092 where: short stacking energy: -388.925 Base-Backbone interact. energy: -1.604 local terms energy: -391.861018 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -105.335 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1363.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.535741 (E_RNA) where: Base-Base interactions energy: -877.690 where: short stacking energy: -370.091 Base-Backbone interact. energy: -1.003 local terms energy: -371.842890 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -112.271 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1324.848937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.848937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.048937 (E_RNA) where: Base-Base interactions energy: -835.039 where: short stacking energy: -342.154 Base-Backbone interact. energy: -4.237 local terms energy: -366.773196 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -71.735 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -52.355 tors. eta vs tors. theta energy: -89.075 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1204.760675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.760675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.960675 (E_RNA) where: Base-Base interactions energy: -724.123 where: short stacking energy: -340.700 Base-Backbone interact. energy: 0.466 local terms energy: -353.303902 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1136.641403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.641403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.441403 (E_RNA) where: Base-Base interactions energy: -669.053 where: short stacking energy: -291.572 Base-Backbone interact. energy: -1.270 local terms energy: -342.117940 where: bonds (distance) C4'-P energy: -69.072 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1098.739451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.739451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.939451 (E_RNA) where: Base-Base interactions energy: -649.886 where: short stacking energy: -266.254 Base-Backbone interact. energy: -1.610 local terms energy: -319.443787 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -76.794 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -64.486 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1035.663307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.663307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.063307 (E_RNA) where: Base-Base interactions energy: -604.429 where: short stacking energy: -270.401 Base-Backbone interact. energy: -1.182 local terms energy: -300.451555 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -772.029072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.029072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.229072 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -194.039 Base-Backbone interact. energy: -2.139 local terms energy: -220.850381 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -763.800374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.800374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.200374 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -191.390 Base-Backbone interact. energy: -1.989 local terms energy: -264.814656 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -71.795 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -43.722 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -722.519581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.519581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.719581 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -158.678 Base-Backbone interact. energy: 0.177 local terms energy: -233.213351 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1412.204133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.204133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.004133 (E_RNA) where: Base-Base interactions energy: -900.238 where: short stacking energy: -392.783 Base-Backbone interact. energy: -0.442 local terms energy: -396.324859 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -117.142 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1357.894692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.894692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.494692 (E_RNA) where: Base-Base interactions energy: -868.036 where: short stacking energy: -365.798 Base-Backbone interact. energy: -1.477 local terms energy: -374.981074 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -77.029 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -109.083 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1290.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.520313 (E_RNA) where: Base-Base interactions energy: -801.354 where: short stacking energy: -316.920 Base-Backbone interact. energy: -2.038 local terms energy: -359.128574 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -92.821 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1206.913418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.913418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.313418 (E_RNA) where: Base-Base interactions energy: -703.701 where: short stacking energy: -317.061 Base-Backbone interact. energy: -1.566 local terms energy: -372.045588 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -76.843 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -91.261 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: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1166.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.716753 (E_RNA) where: Base-Base interactions energy: -697.923 where: short stacking energy: -321.753 Base-Backbone interact. energy: -1.577 local terms energy: -337.215962 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1150.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.605912 (E_RNA) where: Base-Base interactions energy: -701.508 where: short stacking energy: -297.964 Base-Backbone interact. energy: 0.109 local terms energy: -323.207319 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -78.242 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1010.518170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.518170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.918170 (E_RNA) where: Base-Base interactions energy: -587.928 where: short stacking energy: -250.771 Base-Backbone interact. energy: 6.821 local terms energy: -299.811259 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -757.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.624697 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -188.821 Base-Backbone interact. energy: 0.007 local terms energy: -237.218126 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -28.092 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -750.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.871011 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -183.909 Base-Backbone interact. energy: -0.648 local terms energy: -237.428284 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -22.824 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -760.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.960129 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -181.593 Base-Backbone interact. energy: -1.430 local terms energy: -255.495815 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1402.372279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.372279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.972279 (E_RNA) where: Base-Base interactions energy: -893.799 where: short stacking energy: -380.037 Base-Backbone interact. energy: -1.889 local terms energy: -393.283996 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -79.973 flat angles C4'-P-C4' energy: -84.047 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -111.061 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1382.392575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.392575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.192575 (E_RNA) where: Base-Base interactions energy: -873.462 where: short stacking energy: -373.040 Base-Backbone interact. energy: 0.376 local terms energy: -394.106760 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -89.759 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -114.536 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1318.989335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.989335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.789335 (E_RNA) where: Base-Base interactions energy: -839.159 where: short stacking energy: -320.716 Base-Backbone interact. energy: -0.699 local terms energy: -354.931601 where: bonds (distance) C4'-P energy: -66.147 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -91.935 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1187.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.078682 (E_RNA) where: Base-Base interactions energy: -695.679 where: short stacking energy: -317.155 Base-Backbone interact. energy: 1.223 local terms energy: -363.622606 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -99.263 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1167.928530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.928530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.528530 (E_RNA) where: Base-Base interactions energy: -748.657 where: short stacking energy: -303.539 Base-Backbone interact. energy: 0.478 local terms energy: -297.348777 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1144.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.963890 (E_RNA) where: Base-Base interactions energy: -684.564 where: short stacking energy: -296.927 Base-Backbone interact. energy: -0.608 local terms energy: -331.792268 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -78.984 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1014.793787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.793787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.993787 (E_RNA) where: Base-Base interactions energy: -588.652 where: short stacking energy: -246.257 Base-Backbone interact. energy: -2.258 local terms energy: -296.083628 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -71.939 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -798.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.768776 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -221.740 Base-Backbone interact. energy: 0.314 local terms energy: -271.561136 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -52.119 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -761.881654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.881654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.881654 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -183.719 Base-Backbone interact. energy: 2.544 local terms energy: -255.274834 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -25.230 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -732.586587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.586587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.186587 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -170.925 Base-Backbone interact. energy: 6.208 local terms energy: -253.523910 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1374.189713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.189713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.989713 (E_RNA) where: Base-Base interactions energy: -884.006 where: short stacking energy: -368.228 Base-Backbone interact. energy: -1.419 local terms energy: -373.564990 where: bonds (distance) C4'-P energy: -65.223 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -110.188 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1370.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.520294 (E_RNA) where: Base-Base interactions energy: -852.590 where: short stacking energy: -366.662 Base-Backbone interact. energy: -0.058 local terms energy: -404.872560 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -92.134 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -114.679 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1309.380585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.380585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.380585 (E_RNA) where: Base-Base interactions energy: -824.683 where: short stacking energy: -325.087 Base-Backbone interact. energy: -1.810 local terms energy: -356.887462 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -91.584 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1201.114413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.114413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.514413 (E_RNA) where: Base-Base interactions energy: -725.578 where: short stacking energy: -326.625 Base-Backbone interact. energy: 0.907 local terms energy: -346.843842 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -84.849 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1148.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.086594 (E_RNA) where: Base-Base interactions energy: -709.004 where: short stacking energy: -290.960 Base-Backbone interact. energy: -2.475 local terms energy: -312.607504 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1089.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.894915 (E_RNA) where: Base-Base interactions energy: -646.029 where: short stacking energy: -283.330 Base-Backbone interact. energy: -1.365 local terms energy: -319.500343 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -77.655 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1020.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.761048 (E_RNA) where: Base-Base interactions energy: -606.971 where: short stacking energy: -270.804 Base-Backbone interact. energy: 4.526 local terms energy: -288.315860 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -782.437623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.437623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.237623 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -197.008 Base-Backbone interact. energy: -1.641 local terms energy: -244.030101 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -37.168 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -750.788831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.788831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.988831 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -164.306 Base-Backbone interact. energy: 1.740 local terms energy: -245.393599 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -748.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.236756 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -188.145 Base-Backbone interact. energy: 0.733 local terms energy: -242.570273 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1394.857886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.857886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.457886 (E_RNA) where: Base-Base interactions energy: -865.551 where: short stacking energy: -367.053 Base-Backbone interact. energy: -2.255 local terms energy: -413.651696 where: bonds (distance) C4'-P energy: -76.538 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -91.595 flat angles P-C4'-P energy: -60.441 tors. eta vs tors. theta energy: -108.943 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1355.303496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.303496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.103496 (E_RNA) where: Base-Base interactions energy: -868.503 where: short stacking energy: -377.157 Base-Backbone interact. energy: -0.087 local terms energy: -371.513553 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -107.880 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1272.617250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.617250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.817250 (E_RNA) where: Base-Base interactions energy: -801.824 where: short stacking energy: -303.906 Base-Backbone interact. energy: -0.741 local terms energy: -342.252274 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -78.897 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -80.541 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1202.473011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.473011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.873011 (E_RNA) where: Base-Base interactions energy: -723.941 where: short stacking energy: -317.886 Base-Backbone interact. energy: 0.261 local terms energy: -349.192443 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -98.060 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1135.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.739511 (E_RNA) where: Base-Base interactions energy: -683.725 where: short stacking energy: -276.778 Base-Backbone interact. energy: -1.321 local terms energy: -322.694292 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -72.728 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1071.269546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.269546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.869546 (E_RNA) where: Base-Base interactions energy: -638.128 where: short stacking energy: -279.863 Base-Backbone interact. energy: -0.439 local terms energy: -310.302494 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -78.259 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1012.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.659426 (E_RNA) where: Base-Base interactions energy: -591.707 where: short stacking energy: -260.154 Base-Backbone interact. energy: 2.515 local terms energy: -295.467973 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -805.537810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.537810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.137810 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -202.832 Base-Backbone interact. energy: -1.446 local terms energy: -260.980712 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -754.181967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.181967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.781967 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -175.596 Base-Backbone interact. energy: 3.424 local terms energy: -245.918140 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -25.702 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -724.543018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.543018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743018 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -196.000 Base-Backbone interact. energy: 1.192 local terms energy: -227.011222 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1409.755633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.755633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.555633 (E_RNA) where: Base-Base interactions energy: -881.164 where: short stacking energy: -391.108 Base-Backbone interact. energy: -1.443 local terms energy: -411.949548 where: bonds (distance) C4'-P energy: -81.637 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -83.849 flat angles P-C4'-P energy: -61.622 tors. eta vs tors. theta energy: -112.295 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1357.740859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.740859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.340859 (E_RNA) where: Base-Base interactions energy: -848.135 where: short stacking energy: -362.522 Base-Backbone interact. energy: -2.091 local terms energy: -394.114911 where: bonds (distance) C4'-P energy: -72.772 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -107.059 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1275.091637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.091637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.291637 (E_RNA) where: Base-Base interactions energy: -803.355 where: short stacking energy: -309.753 Base-Backbone interact. energy: -1.186 local terms energy: -342.751149 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -79.379 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1171.584811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.584811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.784811 (E_RNA) where: Base-Base interactions energy: -700.109 where: short stacking energy: -282.329 Base-Backbone interact. energy: -0.830 local terms energy: -342.846506 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -51.252 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1199.596159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.596159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.596159 (E_RNA) where: Base-Base interactions energy: -724.892 where: short stacking energy: -331.470 Base-Backbone interact. energy: -1.037 local terms energy: -347.667232 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -91.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1076.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.557923 (E_RNA) where: Base-Base interactions energy: -646.185 where: short stacking energy: -291.127 Base-Backbone interact. energy: -0.811 local terms energy: -314.561685 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -72.816 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -998.593295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.593295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.993295 (E_RNA) where: Base-Base interactions energy: -581.267 where: short stacking energy: -239.464 Base-Backbone interact. energy: -1.680 local terms energy: -286.045415 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -837.205866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.205866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.805866 (E_RNA) where: Base-Base interactions energy: -473.773 where: short stacking energy: -180.892 Base-Backbone interact. energy: -0.614 local terms energy: -249.419106 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -69.107 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -754.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.607250 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -181.155 Base-Backbone interact. energy: 1.039 local terms energy: -244.797554 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -29.423 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -750.732203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.732203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.532203 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -188.426 Base-Backbone interact. energy: -1.588 local terms energy: -245.701385 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -44.281 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1423.054071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.054071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.854071 (E_RNA) where: Base-Base interactions energy: -896.631 where: short stacking energy: -383.274 Base-Backbone interact. energy: -1.123 local terms energy: -410.099990 where: bonds (distance) C4'-P energy: -75.169 bonds (distance) P-C4' energy: -71.550 flat angles C4'-P-C4' energy: -84.397 flat angles P-C4'-P energy: -66.132 tors. eta vs tors. theta energy: -112.852 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1370.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.944600 (E_RNA) where: Base-Base interactions energy: -841.625 where: short stacking energy: -366.732 Base-Backbone interact. energy: -2.080 local terms energy: -411.239124 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -117.943 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1290.787855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.787855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.987855 (E_RNA) where: Base-Base interactions energy: -808.187 where: short stacking energy: -315.654 Base-Backbone interact. energy: -3.205 local terms energy: -351.596023 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -87.226 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1168.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.749740 (E_RNA) where: Base-Base interactions energy: -709.033 where: short stacking energy: -292.978 Base-Backbone interact. energy: 1.370 local terms energy: -337.086032 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -70.107 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1256.711965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.711965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.111965 (E_RNA) where: Base-Base interactions energy: -764.777 where: short stacking energy: -344.140 Base-Backbone interact. energy: -0.452 local terms energy: -361.882491 where: bonds (distance) C4'-P energy: -69.267 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1127.343274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.343274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.943274 (E_RNA) where: Base-Base interactions energy: -679.683 where: short stacking energy: -295.561 Base-Backbone interact. energy: -0.218 local terms energy: -325.041881 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -67.870 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1024.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.307500 (E_RNA) where: Base-Base interactions energy: -594.772 where: short stacking energy: -272.423 Base-Backbone interact. energy: 2.011 local terms energy: -303.546428 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -65.374 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -65.468 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: 230 Temperature: 1.250000 Total energy: -836.930441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.530441 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -202.208 Base-Backbone interact. energy: -2.165 local terms energy: -252.227051 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -744.742106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.742106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942106 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -199.829 Base-Backbone interact. energy: -1.457 local terms energy: -235.415417 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -717.926734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.926734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326734 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -165.982 Base-Backbone interact. energy: -1.300 local terms energy: -225.428665 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1403.848341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.848341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.648341 (E_RNA) where: Base-Base interactions energy: -881.128 where: short stacking energy: -383.543 Base-Backbone interact. energy: -1.577 local terms energy: -405.942970 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -115.645 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1345.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.840282 (E_RNA) where: Base-Base interactions energy: -846.258 where: short stacking energy: -343.620 Base-Backbone interact. energy: -0.371 local terms energy: -383.211272 where: bonds (distance) C4'-P energy: -65.470 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -111.289 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1270.138434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.138434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.738434 (E_RNA) where: Base-Base interactions energy: -802.991 where: short stacking energy: -311.905 Base-Backbone interact. energy: -4.157 local terms energy: -340.590209 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -80.541 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1248.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.586987 (E_RNA) where: Base-Base interactions energy: -769.986 where: short stacking energy: -323.770 Base-Backbone interact. energy: 1.141 local terms energy: -351.741515 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -48.434 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1170.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.639517 (E_RNA) where: Base-Base interactions energy: -706.920 where: short stacking energy: -290.110 Base-Backbone interact. energy: -1.824 local terms energy: -337.895365 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -75.302 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1103.746664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.746664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.146664 (E_RNA) where: Base-Base interactions energy: -671.636 where: short stacking energy: -292.698 Base-Backbone interact. energy: -0.849 local terms energy: -310.661352 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1024.542404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.542404 (E_RNA) where: Base-Base interactions energy: -578.772 where: short stacking energy: -251.327 Base-Backbone interact. energy: -0.176 local terms energy: -319.594546 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -47.933 tors. eta vs tors. theta energy: -62.956 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -845.738978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.738978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.938978 (E_RNA) where: Base-Base interactions energy: -482.638 where: short stacking energy: -208.423 Base-Backbone interact. energy: -1.552 local terms energy: -251.748653 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -746.152794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.152794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.952794 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -154.899 Base-Backbone interact. energy: 1.266 local terms energy: -254.833692 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -35.055 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -716.933302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.933302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333302 (E_RNA) where: Base-Base interactions energy: -368.911 where: short stacking energy: -152.326 Base-Backbone interact. energy: 0.215 local terms energy: -236.637163 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1409.434431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.434431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.034431 (E_RNA) where: Base-Base interactions energy: -903.792 where: short stacking energy: -388.264 Base-Backbone interact. energy: -1.719 local terms energy: -390.523522 where: bonds (distance) C4'-P energy: -63.360 bonds (distance) P-C4' energy: -73.951 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -119.658 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1344.824114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.824114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.424114 (E_RNA) where: Base-Base interactions energy: -838.063 where: short stacking energy: -367.244 Base-Backbone interact. energy: 1.679 local terms energy: -395.040435 where: bonds (distance) C4'-P energy: -73.974 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -81.567 flat angles P-C4'-P energy: -54.330 tors. eta vs tors. theta energy: -108.565 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1293.059090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.059090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.259090 (E_RNA) where: Base-Base interactions energy: -812.619 where: short stacking energy: -318.538 Base-Backbone interact. energy: -3.822 local terms energy: -348.817537 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -85.898 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1282.006607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.006607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.406607 (E_RNA) where: Base-Base interactions energy: -787.292 where: short stacking energy: -332.988 Base-Backbone interact. energy: -1.190 local terms energy: -363.923717 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -73.939 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -100.458 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1092.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.646949 (E_RNA) where: Base-Base interactions energy: -644.769 where: short stacking energy: -277.424 Base-Backbone interact. energy: -1.030 local terms energy: -325.847857 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -74.876 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -66.719 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1152.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.012417 (E_RNA) where: Base-Base interactions energy: -704.109 where: short stacking energy: -277.312 Base-Backbone interact. energy: -1.917 local terms energy: -319.986643 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -67.240 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -74.562 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1010.701408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.701408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.701408 (E_RNA) where: Base-Base interactions energy: -589.873 where: short stacking energy: -243.469 Base-Backbone interact. energy: -1.565 local terms energy: -293.263191 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -61.581 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -866.583982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.583982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.983982 (E_RNA) where: Base-Base interactions energy: -496.265 where: short stacking energy: -218.776 Base-Backbone interact. energy: -2.033 local terms energy: -256.685621 where: bonds (distance) C4'-P energy: -62.792 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -760.193467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.793467 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -192.250 Base-Backbone interact. energy: -2.725 local terms energy: -257.961703 where: bonds (distance) C4'-P energy: -66.965 bonds (distance) P-C4' energy: -61.752 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -723.480612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.480612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.480612 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.359 local terms energy: -244.495429 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -64.109 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1412.924099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.924099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.724099 (E_RNA) where: Base-Base interactions energy: -896.825 where: short stacking energy: -392.003 Base-Backbone interact. energy: -2.688 local terms energy: -398.211046 where: bonds (distance) C4'-P energy: -69.840 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -118.642 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1307.093809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.893809 (E_RNA) where: Base-Base interactions energy: -835.168 where: short stacking energy: -337.369 Base-Backbone interact. energy: -3.532 local terms energy: -344.193730 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -79.124 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1324.690135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.490135 (E_RNA) where: Base-Base interactions energy: -835.209 where: short stacking energy: -364.127 Base-Backbone interact. energy: -1.286 local terms energy: -372.995008 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -105.055 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1314.943481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.943481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.343481 (E_RNA) where: Base-Base interactions energy: -823.832 where: short stacking energy: -358.619 Base-Backbone interact. energy: -1.107 local terms energy: -360.403996 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -104.728 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1158.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.312694 (E_RNA) where: Base-Base interactions energy: -701.642 where: short stacking energy: -295.574 Base-Backbone interact. energy: -1.987 local terms energy: -328.683564 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -79.362 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1107.862061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.862061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.462061 (E_RNA) where: Base-Base interactions energy: -653.993 where: short stacking energy: -269.670 Base-Backbone interact. energy: -2.349 local terms energy: -329.120119 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -68.036 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1011.505213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.505213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.705213 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -262.127 Base-Backbone interact. energy: 3.427 local terms energy: -288.652909 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -58.327 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: 233 Temperature: 1.250000 Total energy: -950.818744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.218744 (E_RNA) where: Base-Base interactions energy: -572.978 where: short stacking energy: -236.928 Base-Backbone interact. energy: 1.545 local terms energy: -267.785366 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -740.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.057356 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -168.455 Base-Backbone interact. energy: -4.402 local terms energy: -236.511965 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -24.850 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -722.431592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.431592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.431592 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -173.232 Base-Backbone interact. energy: 2.750 local terms energy: -235.014274 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -65.450 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1418.285274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.285274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.885274 (E_RNA) where: Base-Base interactions energy: -916.891 where: short stacking energy: -396.883 Base-Backbone interact. energy: 3.929 local terms energy: -391.922574 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -71.230 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -118.680 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1339.775922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.775922 (E_RNA) where: Base-Base interactions energy: -847.698 where: short stacking energy: -334.007 Base-Backbone interact. energy: -2.895 local terms energy: -363.182827 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -63.296 flat angles C4'-P-C4' energy: -74.285 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -93.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1320.500588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.500588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.100588 (E_RNA) where: Base-Base interactions energy: -826.113 where: short stacking energy: -364.107 Base-Backbone interact. energy: -1.069 local terms energy: -379.918905 where: bonds (distance) C4'-P energy: -72.368 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -107.475 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1314.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.718028 (E_RNA) where: Base-Base interactions energy: -819.105 where: short stacking energy: -360.953 Base-Backbone interact. energy: -1.003 local terms energy: -371.610773 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -108.058 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1181.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.348392 (E_RNA) where: Base-Base interactions energy: -718.249 where: short stacking energy: -298.523 Base-Backbone interact. energy: -3.680 local terms energy: -331.419235 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1151.707753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.907753 (E_RNA) where: Base-Base interactions energy: -697.318 where: short stacking energy: -308.498 Base-Backbone interact. energy: 3.399 local terms energy: -338.988295 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -70.077 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -92.613 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1013.376069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.376069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.776069 (E_RNA) where: Base-Base interactions energy: -578.424 where: short stacking energy: -249.052 Base-Backbone interact. energy: -0.458 local terms energy: -304.894296 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -944.532112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.532112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.332112 (E_RNA) where: Base-Base interactions energy: -548.108 where: short stacking energy: -232.870 Base-Backbone interact. energy: 0.406 local terms energy: -281.629235 where: bonds (distance) C4'-P energy: -71.107 bonds (distance) P-C4' energy: -69.662 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -39.185 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -739.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.367621 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.364 local terms energy: -251.527003 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -28.600 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -723.279073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.279073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.279073 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.590 local terms energy: -235.745949 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1435.594299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.594299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.794299 (E_RNA) where: Base-Base interactions energy: -925.043 where: short stacking energy: -402.169 Base-Backbone interact. energy: 0.982 local terms energy: -401.733892 where: bonds (distance) C4'-P energy: -67.904 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -119.341 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1344.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.709311 (E_RNA) where: Base-Base interactions energy: -846.500 where: short stacking energy: -375.355 Base-Backbone interact. energy: -0.805 local terms energy: -382.404235 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -110.931 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1290.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.015336 (E_RNA) where: Base-Base interactions energy: -818.879 where: short stacking energy: -318.526 Base-Backbone interact. energy: -1.740 local terms energy: -345.396586 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -83.128 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1311.645387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.045387 (E_RNA) where: Base-Base interactions energy: -807.199 where: short stacking energy: -356.745 Base-Backbone interact. energy: -1.089 local terms energy: -373.757319 where: bonds (distance) C4'-P energy: -77.562 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -84.261 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -105.588 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1155.989298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.989298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.389298 (E_RNA) where: Base-Base interactions energy: -700.577 where: short stacking energy: -288.118 Base-Backbone interact. energy: -0.277 local terms energy: -325.535404 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -73.695 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -83.532 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1136.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.085468 (E_RNA) where: Base-Base interactions energy: -685.613 where: short stacking energy: -295.326 Base-Backbone interact. energy: -1.778 local terms energy: -322.694286 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -66.163 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -71.237 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -979.381979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.381979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.581979 (E_RNA) where: Base-Base interactions energy: -548.209 where: short stacking energy: -240.480 Base-Backbone interact. energy: 0.316 local terms energy: -303.689815 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -77.357 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -43.127 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: 235 Temperature: 1.250000 Total energy: -956.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.218944 (E_RNA) where: Base-Base interactions energy: -570.176 where: short stacking energy: -246.009 Base-Backbone interact. energy: -0.492 local terms energy: -277.550588 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -761.076419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.076419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.676419 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -165.106 Base-Backbone interact. energy: 0.579 local terms energy: -255.785701 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -37.518 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -720.031160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.031160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631160 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -171.454 Base-Backbone interact. energy: -1.036 local terms energy: -245.078305 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1411.611609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.611609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.011609 (E_RNA) where: Base-Base interactions energy: -907.559 where: short stacking energy: -390.027 Base-Backbone interact. energy: -0.892 local terms energy: -391.561513 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -118.602 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1370.643249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.643249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.443249 (E_RNA) where: Base-Base interactions energy: -840.877 where: short stacking energy: -377.475 Base-Backbone interact. energy: -1.689 local terms energy: -412.877069 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -117.054 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1286.956174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.956174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.556174 (E_RNA) where: Base-Base interactions energy: -816.893 where: short stacking energy: -323.440 Base-Backbone interact. energy: -3.949 local terms energy: -343.714262 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -85.030 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1280.069565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.069565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.269565 (E_RNA) where: Base-Base interactions energy: -799.678 where: short stacking energy: -347.201 Base-Backbone interact. energy: -0.708 local terms energy: -351.883510 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -92.412 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1144.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.750255 (E_RNA) where: Base-Base interactions energy: -684.161 where: short stacking energy: -307.850 Base-Backbone interact. energy: 6.671 local terms energy: -339.260291 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -73.128 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -83.586 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1139.705466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.705466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.105466 (E_RNA) where: Base-Base interactions energy: -711.784 where: short stacking energy: -286.919 Base-Backbone interact. energy: 1.641 local terms energy: -299.962607 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -75.353 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1000.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.537779 (E_RNA) where: Base-Base interactions energy: -579.058 where: short stacking energy: -249.366 Base-Backbone interact. energy: -2.376 local terms energy: -291.104056 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -59.752 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: 236 Temperature: 1.250000 Total energy: -977.041154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.041154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.641154 (E_RNA) where: Base-Base interactions energy: -548.485 where: short stacking energy: -230.301 Base-Backbone interact. energy: -2.222 local terms energy: -312.934640 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -746.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.044129 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -172.981 Base-Backbone interact. energy: -2.028 local terms energy: -261.668726 where: bonds (distance) C4'-P energy: -61.918 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -37.303 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -738.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.018054 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -174.261 Base-Backbone interact. energy: 1.573 local terms energy: -230.707496 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -31.985 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1441.280171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.280171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.880171 (E_RNA) where: Base-Base interactions energy: -912.414 where: short stacking energy: -408.540 Base-Backbone interact. energy: 0.692 local terms energy: -416.158025 where: bonds (distance) C4'-P energy: -80.094 bonds (distance) P-C4' energy: -72.676 flat angles C4'-P-C4' energy: -82.705 flat angles P-C4'-P energy: -57.530 tors. eta vs tors. theta energy: -123.153 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1378.245348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.245348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.045348 (E_RNA) where: Base-Base interactions energy: -845.442 where: short stacking energy: -364.325 Base-Backbone interact. energy: -1.237 local terms energy: -416.365785 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -74.818 flat angles C4'-P-C4' energy: -85.998 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -114.378 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1275.194434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.194434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.394434 (E_RNA) where: Base-Base interactions energy: -797.182 where: short stacking energy: -318.393 Base-Backbone interact. energy: -0.300 local terms energy: -358.911675 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -53.319 tors. eta vs tors. theta energy: -82.703 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1275.683261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.683261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.483261 (E_RNA) where: Base-Base interactions energy: -773.072 where: short stacking energy: -331.037 Base-Backbone interact. energy: -0.103 local terms energy: -378.308182 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -81.410 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -107.504 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: 237 Temperature: 1.100000 Total energy: -1155.300352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.300352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.700352 (E_RNA) where: Base-Base interactions energy: -694.298 where: short stacking energy: -278.205 Base-Backbone interact. energy: 1.369 local terms energy: -332.770401 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -72.776 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1131.276700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.276700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.876700 (E_RNA) where: Base-Base interactions energy: -699.320 where: short stacking energy: -279.656 Base-Backbone interact. energy: -0.789 local terms energy: -308.767763 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -80.773 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -71.707 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -968.575653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.575653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.775653 (E_RNA) where: Base-Base interactions energy: -561.301 where: short stacking energy: -224.231 Base-Backbone interact. energy: -1.066 local terms energy: -278.408858 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -41.813 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: 237 Temperature: 1.250000 Total energy: -976.700255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.700255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.300255 (E_RNA) where: Base-Base interactions energy: -574.876 where: short stacking energy: -239.980 Base-Backbone interact. energy: 1.195 local terms energy: -289.619592 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -739.152457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.152457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.552457 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -178.652 Base-Backbone interact. energy: -0.942 local terms energy: -257.065796 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -35.616 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -733.698181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.698181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.098181 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.678 local terms energy: -229.183784 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1419.689071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.689071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.289071 (E_RNA) where: Base-Base interactions energy: -897.667 where: short stacking energy: -385.518 Base-Backbone interact. energy: -1.518 local terms energy: -407.103880 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -73.668 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -116.553 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1357.889405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.889405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.489405 (E_RNA) where: Base-Base interactions energy: -852.858 where: short stacking energy: -386.395 Base-Backbone interact. energy: -1.279 local terms energy: -390.352493 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -86.575 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -109.226 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1326.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.870162 (E_RNA) where: Base-Base interactions energy: -820.421 where: short stacking energy: -362.058 Base-Backbone interact. energy: -0.531 local terms energy: -375.918060 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -99.797 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1267.480381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.480381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.280381 (E_RNA) where: Base-Base interactions energy: -796.039 where: short stacking energy: -304.892 Base-Backbone interact. energy: -1.205 local terms energy: -346.036848 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -68.993 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -80.270 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: 238 Temperature: 1.100000 Total energy: -1144.846417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.646417 (E_RNA) where: Base-Base interactions energy: -684.000 where: short stacking energy: -295.992 Base-Backbone interact. energy: -0.630 local terms energy: -336.016855 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1184.490577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.490577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.490577 (E_RNA) where: Base-Base interactions energy: -726.289 where: short stacking energy: -294.110 Base-Backbone interact. energy: -1.258 local terms energy: -330.943773 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -78.244 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1042.034096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.034096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.634096 (E_RNA) where: Base-Base interactions energy: -622.443 where: short stacking energy: -267.830 Base-Backbone interact. energy: -1.319 local terms energy: -304.872984 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -919.166321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.166321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.166321 (E_RNA) where: Base-Base interactions energy: -506.892 where: short stacking energy: -227.544 Base-Backbone interact. energy: 0.953 local terms energy: -287.226494 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -50.670 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -748.303844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.303844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.503844 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.802 local terms energy: -240.885779 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -724.445271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.445271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645271 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -158.174 Base-Backbone interact. energy: -2.995 local terms energy: -252.597031 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1412.016018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.016018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.816018 (E_RNA) where: Base-Base interactions energy: -881.775 where: short stacking energy: -382.810 Base-Backbone interact. energy: -1.808 local terms energy: -413.232883 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -88.260 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -113.410 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1383.446206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.446206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.846206 (E_RNA) where: Base-Base interactions energy: -866.296 where: short stacking energy: -376.386 Base-Backbone interact. energy: -0.674 local terms energy: -404.876792 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -82.834 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: -115.729 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1326.018535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.018535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.018535 (E_RNA) where: Base-Base interactions energy: -807.020 where: short stacking energy: -354.607 Base-Backbone interact. energy: -1.644 local terms energy: -391.355295 where: bonds (distance) C4'-P energy: -72.831 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -109.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1226.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.020137 (E_RNA) where: Base-Base interactions energy: -751.985 where: short stacking energy: -325.156 Base-Backbone interact. energy: 2.779 local terms energy: -352.814270 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -87.253 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1218.260793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.260793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.460793 (E_RNA) where: Base-Base interactions energy: -777.989 where: short stacking energy: -304.440 Base-Backbone interact. energy: -1.435 local terms energy: -320.036740 where: bonds (distance) C4'-P energy: -66.886 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -76.259 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1181.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.240373 (E_RNA) where: Base-Base interactions energy: -730.150 where: short stacking energy: -306.231 Base-Backbone interact. energy: -2.633 local terms energy: -322.457347 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -948.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.014901 (E_RNA) where: Base-Base interactions energy: -543.706 where: short stacking energy: -243.934 Base-Backbone interact. energy: -0.743 local terms energy: -290.565162 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -876.487877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.487877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.687877 (E_RNA) where: Base-Base interactions energy: -472.919 where: short stacking energy: -209.391 Base-Backbone interact. energy: 0.761 local terms energy: -276.529768 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -761.936282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.936282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.936282 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -189.382 Base-Backbone interact. energy: 1.483 local terms energy: -239.411177 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -68.712 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -742.168502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.168502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.768502 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -169.559 Base-Backbone interact. energy: 1.682 local terms energy: -256.507225 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1418.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.436178 (E_RNA) where: Base-Base interactions energy: -899.788 where: short stacking energy: -387.732 Base-Backbone interact. energy: 1.445 local terms energy: -405.092819 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -78.388 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -116.146 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1356.966640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.966640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.766640 (E_RNA) where: Base-Base interactions energy: -854.359 where: short stacking energy: -379.290 Base-Backbone interact. energy: -1.289 local terms energy: -386.119530 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -107.415 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1327.744781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.744781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.744781 (E_RNA) where: Base-Base interactions energy: -843.275 where: short stacking energy: -348.278 Base-Backbone interact. energy: 0.127 local terms energy: -358.596524 where: bonds (distance) C4'-P energy: -67.206 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -104.613 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1259.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.550841 (E_RNA) where: Base-Base interactions energy: -774.492 where: short stacking energy: -334.512 Base-Backbone interact. energy: -1.656 local terms energy: -357.402345 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -91.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1198.709566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.709566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.109566 (E_RNA) where: Base-Base interactions energy: -763.383 where: short stacking energy: -296.473 Base-Backbone interact. energy: -2.806 local terms energy: -311.920617 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1200.341487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.341487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.141487 (E_RNA) where: Base-Base interactions energy: -747.331 where: short stacking energy: -300.663 Base-Backbone interact. energy: -0.621 local terms energy: -328.190177 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -86.497 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -959.205905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.205905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.805905 (E_RNA) where: Base-Base interactions energy: -562.433 where: short stacking energy: -239.392 Base-Backbone interact. energy: 0.759 local terms energy: -284.131463 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -853.618933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.618933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.618933 (E_RNA) where: Base-Base interactions energy: -477.441 where: short stacking energy: -212.205 Base-Backbone interact. energy: 4.032 local terms energy: -254.209652 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -41.671 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -760.053023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.053023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.853023 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -200.005 Base-Backbone interact. energy: -0.383 local terms energy: -255.012568 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -37.348 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -734.423622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.023622 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -180.723 Base-Backbone interact. energy: 1.089 local terms energy: -222.546800 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1405.305652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.305652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.905652 (E_RNA) where: Base-Base interactions energy: -890.183 where: short stacking energy: -394.097 Base-Backbone interact. energy: -0.708 local terms energy: -401.014741 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -72.784 flat angles C4'-P-C4' energy: -86.824 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -114.554 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1359.739599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.739599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.139599 (E_RNA) where: Base-Base interactions energy: -847.855 where: short stacking energy: -373.559 Base-Backbone interact. energy: -3.494 local terms energy: -378.790312 where: bonds (distance) C4'-P energy: -75.918 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -83.825 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -106.773 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1323.581340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.581340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.381340 (E_RNA) where: Base-Base interactions energy: -819.824 where: short stacking energy: -349.313 Base-Backbone interact. energy: -3.269 local terms energy: -385.287849 where: bonds (distance) C4'-P energy: -64.161 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -82.653 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -109.934 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1269.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.906516 (E_RNA) where: Base-Base interactions energy: -803.499 where: short stacking energy: -312.163 Base-Backbone interact. energy: -0.240 local terms energy: -343.168161 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -76.077 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1269.379545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.379545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.179545 (E_RNA) where: Base-Base interactions energy: -779.819 where: short stacking energy: -336.723 Base-Backbone interact. energy: 0.166 local terms energy: -365.526036 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -103.818 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1183.940748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.940748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.940748 (E_RNA) where: Base-Base interactions energy: -736.165 where: short stacking energy: -305.596 Base-Backbone interact. energy: 1.812 local terms energy: -323.587880 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -75.246 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -83.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -932.692390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.692390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.292390 (E_RNA) where: Base-Base interactions energy: -529.307 where: short stacking energy: -224.907 Base-Backbone interact. energy: -1.070 local terms energy: -288.915803 where: bonds (distance) C4'-P energy: -72.144 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -811.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.243979 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -176.882 Base-Backbone interact. energy: -0.286 local terms energy: -278.787678 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -33.120 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -782.310455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.310455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.110455 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -186.682 Base-Backbone interact. energy: -1.205 local terms energy: -238.059423 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -33.376 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -758.543708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.543708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.943708 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -194.151 Base-Backbone interact. energy: -0.986 local terms energy: -233.690214 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1399.813061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.813061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.413061 (E_RNA) where: Base-Base interactions energy: -883.466 where: short stacking energy: -382.088 Base-Backbone interact. energy: -1.186 local terms energy: -401.761086 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -66.395 tors. eta vs tors. theta energy: -114.460 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: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1392.358663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.358663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.358663 (E_RNA) where: Base-Base interactions energy: -862.218 where: short stacking energy: -379.020 Base-Backbone interact. energy: 0.149 local terms energy: -404.289542 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -113.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1275.155457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.155457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.555457 (E_RNA) where: Base-Base interactions energy: -799.715 where: short stacking energy: -326.963 Base-Backbone interact. energy: 0.257 local terms energy: -355.096757 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -86.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1323.046992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.046992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.846992 (E_RNA) where: Base-Base interactions energy: -836.643 where: short stacking energy: -359.984 Base-Backbone interact. energy: -0.329 local terms energy: -370.874881 where: bonds (distance) C4'-P energy: -64.999 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -46.931 tors. eta vs tors. theta energy: -104.537 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1245.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.137502 (E_RNA) where: Base-Base interactions energy: -763.480 where: short stacking energy: -313.363 Base-Backbone interact. energy: -0.330 local terms energy: -357.327648 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -78.679 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1155.809053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.809053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.009053 (E_RNA) where: Base-Base interactions energy: -739.330 where: short stacking energy: -295.498 Base-Backbone interact. energy: -0.186 local terms energy: -297.493143 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -67.542 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -948.553894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.553894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.353894 (E_RNA) where: Base-Base interactions energy: -551.392 where: short stacking energy: -248.474 Base-Backbone interact. energy: -0.571 local terms energy: -281.390943 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -73.128 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -51.517 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -809.622690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.622690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422690 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -210.361 Base-Backbone interact. energy: -1.858 local terms energy: -254.422135 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -66.985 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -754.021672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.021672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.821672 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -189.343 Base-Backbone interact. energy: -0.741 local terms energy: -256.685258 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -721.110816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.110816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.910816 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -155.620 Base-Backbone interact. energy: -1.342 local terms energy: -246.772449 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -24.303 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1423.771660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.771660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.571660 (E_RNA) where: Base-Base interactions energy: -905.805 where: short stacking energy: -401.212 Base-Backbone interact. energy: -0.432 local terms energy: -402.334198 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -82.190 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -123.265 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1381.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.455381 (E_RNA) where: Base-Base interactions energy: -857.990 where: short stacking energy: -370.888 Base-Backbone interact. energy: -2.359 local terms energy: -391.106386 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -113.275 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1315.806996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.806996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.406996 (E_RNA) where: Base-Base interactions energy: -796.988 where: short stacking energy: -314.421 Base-Backbone interact. energy: -0.641 local terms energy: -395.778707 where: bonds (distance) C4'-P energy: -81.734 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -59.898 tors. eta vs tors. theta energy: -94.574 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: 243 Temperature: 1.050000 Total energy: -1302.190915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.190915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.190915 (E_RNA) where: Base-Base interactions energy: -812.260 where: short stacking energy: -335.271 Base-Backbone interact. energy: -0.234 local terms energy: -363.696970 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -99.301 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: 243 Temperature: 1.100000 Total energy: -1289.304566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.304566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.104566 (E_RNA) where: Base-Base interactions energy: -810.876 where: short stacking energy: -344.151 Base-Backbone interact. energy: -2.919 local terms energy: -360.309134 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -81.831 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -105.732 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: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1165.910537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.510537 (E_RNA) where: Base-Base interactions energy: -741.360 where: short stacking energy: -311.366 Base-Backbone interact. energy: -1.377 local terms energy: -300.773613 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -74.149 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -974.269336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.269336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.869336 (E_RNA) where: Base-Base interactions energy: -543.479 where: short stacking energy: -249.940 Base-Backbone interact. energy: -0.557 local terms energy: -316.832890 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -835.905259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.905259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.305259 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -189.975 Base-Backbone interact. energy: -1.286 local terms energy: -273.437190 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -69.271 flat angles P-C4'-P energy: -48.110 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -753.165561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.165561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.765561 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.656 local terms energy: -258.266291 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -720.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950225 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -166.697 Base-Backbone interact. energy: 0.933 local terms energy: -216.581012 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -22.058 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1402.342402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.342402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.142402 (E_RNA) where: Base-Base interactions energy: -878.669 where: short stacking energy: -381.701 Base-Backbone interact. energy: -1.937 local terms energy: -406.536669 where: bonds (distance) C4'-P energy: -70.943 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -84.804 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -120.081 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1360.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.034385 (E_RNA) where: Base-Base interactions energy: -833.903 where: short stacking energy: -355.025 Base-Backbone interact. energy: -0.399 local terms energy: -396.732274 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -112.245 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1333.141238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.141238 (E_RNA) where: Base-Base interactions energy: -833.049 where: short stacking energy: -359.075 Base-Backbone interact. energy: -1.082 local terms energy: -373.009960 where: bonds (distance) C4'-P energy: -68.684 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -106.042 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1289.818394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.818394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.618394 (E_RNA) where: Base-Base interactions energy: -804.623 where: short stacking energy: -324.719 Base-Backbone interact. energy: 1.462 local terms energy: -362.457861 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -71.940 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -95.766 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: 244 Temperature: 1.100000 Total energy: -1279.594026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.194026 (E_RNA) where: Base-Base interactions energy: -809.295 where: short stacking energy: -348.693 Base-Backbone interact. energy: -1.343 local terms energy: -355.556081 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -100.565 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1113.866540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.866540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.866540 (E_RNA) where: Base-Base interactions energy: -674.000 where: short stacking energy: -276.217 Base-Backbone interact. energy: -0.565 local terms energy: -313.301430 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -73.231 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1012.757106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.757106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.157106 (E_RNA) where: Base-Base interactions energy: -605.817 where: short stacking energy: -262.240 Base-Backbone interact. energy: 0.388 local terms energy: -277.727860 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -828.281800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.281800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.281800 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -214.014 Base-Backbone interact. energy: 3.258 local terms energy: -262.446063 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -51.925 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -769.860741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.860741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.460741 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -191.036 Base-Backbone interact. energy: -0.179 local terms energy: -264.329753 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -717.539279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.539279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939279 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -170.737 Base-Backbone interact. energy: 0.125 local terms energy: -226.241822 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1394.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.645053 (E_RNA) where: Base-Base interactions energy: -880.918 where: short stacking energy: -375.692 Base-Backbone interact. energy: -1.527 local terms energy: -397.200540 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -83.965 flat angles P-C4'-P energy: -58.214 tors. eta vs tors. theta energy: -113.554 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1369.914257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.914257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.314257 (E_RNA) where: Base-Base interactions energy: -847.580 where: short stacking energy: -362.990 Base-Backbone interact. energy: -1.710 local terms energy: -391.024104 where: bonds (distance) C4'-P energy: -68.167 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -61.400 tors. eta vs tors. theta energy: -103.317 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1365.201358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.201358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.801358 (E_RNA) where: Base-Base interactions energy: -874.287 where: short stacking energy: -362.041 Base-Backbone interact. energy: -0.986 local terms energy: -367.527935 where: bonds (distance) C4'-P energy: -80.912 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -102.423 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1317.329752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.329752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.729752 (E_RNA) where: Base-Base interactions energy: -829.171 where: short stacking energy: -353.363 Base-Backbone interact. energy: -0.783 local terms energy: -375.775884 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -74.082 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -107.062 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1232.934807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.934807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.134807 (E_RNA) where: Base-Base interactions energy: -796.248 where: short stacking energy: -313.867 Base-Backbone interact. energy: -5.392 local terms energy: -312.494466 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1170.555794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.555794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.955794 (E_RNA) where: Base-Base interactions energy: -728.083 where: short stacking energy: -300.275 Base-Backbone interact. energy: -1.117 local terms energy: -320.755884 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -66.894 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -83.287 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1055.817442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.817442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.617442 (E_RNA) where: Base-Base interactions energy: -637.255 where: short stacking energy: -276.066 Base-Backbone interact. energy: -2.644 local terms energy: -291.718458 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -802.623671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.623671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.823671 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -191.844 Base-Backbone interact. energy: -1.775 local terms energy: -257.102759 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -747.628215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.628215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.228215 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -182.093 Base-Backbone interact. energy: 5.144 local terms energy: -242.259856 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -720.623567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.623567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023567 (E_RNA) where: Base-Base interactions energy: -363.560 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.772 local terms energy: -244.692152 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1390.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.967100 (E_RNA) where: Base-Base interactions energy: -888.063 where: short stacking energy: -390.703 Base-Backbone interact. energy: -1.920 local terms energy: -386.984377 where: bonds (distance) C4'-P energy: -77.079 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -114.536 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: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1367.976319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.376319 (E_RNA) where: Base-Base interactions energy: -845.904 where: short stacking energy: -372.180 Base-Backbone interact. energy: -0.626 local terms energy: -391.846366 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -85.612 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -105.066 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: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1326.882868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.882868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.282868 (E_RNA) where: Base-Base interactions energy: -816.798 where: short stacking energy: -349.285 Base-Backbone interact. energy: -0.945 local terms energy: -379.539598 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -82.122 flat angles P-C4'-P energy: -59.246 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1302.908477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.908477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.508477 (E_RNA) where: Base-Base interactions energy: -818.098 where: short stacking energy: -356.232 Base-Backbone interact. energy: -1.201 local terms energy: -370.209912 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -104.626 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: 246 Temperature: 1.100000 Total energy: -1206.762789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.762789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.962789 (E_RNA) where: Base-Base interactions energy: -773.162 where: short stacking energy: -324.641 Base-Backbone interact. energy: -3.311 local terms energy: -311.489903 where: bonds (distance) C4'-P energy: -70.777 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -71.571 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1109.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.209941 (E_RNA) where: Base-Base interactions energy: -684.676 where: short stacking energy: -278.895 Base-Backbone interact. energy: 4.979 local terms energy: -305.513729 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -74.177 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1070.313007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.313007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.713007 (E_RNA) where: Base-Base interactions energy: -636.442 where: short stacking energy: -281.703 Base-Backbone interact. energy: -1.477 local terms energy: -302.793976 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -50.479 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -769.129031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.129031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.529031 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -176.975 Base-Backbone interact. energy: -1.092 local terms energy: -245.836013 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -30.422 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -763.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.745669 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -186.383 Base-Backbone interact. energy: -1.571 local terms energy: -249.018839 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -722.150827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.150827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.950827 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.814 local terms energy: -240.944887 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -65.189 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -17.496 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1405.968884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.968884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.768884 (E_RNA) where: Base-Base interactions energy: -891.507 where: short stacking energy: -393.338 Base-Backbone interact. energy: -2.013 local terms energy: -397.249685 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -120.967 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1370.480694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.480694 (E_RNA) where: Base-Base interactions energy: -865.924 where: short stacking energy: -368.328 Base-Backbone interact. energy: 3.247 local terms energy: -381.803423 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -57.859 tors. eta vs tors. theta energy: -104.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1353.594979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.594979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.994979 (E_RNA) where: Base-Base interactions energy: -841.647 where: short stacking energy: -371.278 Base-Backbone interact. energy: 0.156 local terms energy: -382.503169 where: bonds (distance) C4'-P energy: -73.821 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -82.768 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -105.827 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1307.153078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.153078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.953078 (E_RNA) where: Base-Base interactions energy: -818.231 where: short stacking energy: -359.907 Base-Backbone interact. energy: 4.443 local terms energy: -378.164814 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -112.817 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1210.517350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.517350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.917350 (E_RNA) where: Base-Base interactions energy: -757.077 where: short stacking energy: -306.696 Base-Backbone interact. energy: -1.239 local terms energy: -331.601658 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -78.923 flat angles C4'-P-C4' energy: -72.904 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -77.328 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1137.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.292098 (E_RNA) where: Base-Base interactions energy: -699.367 where: short stacking energy: -297.227 Base-Backbone interact. energy: -1.229 local terms energy: -310.695494 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1080.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.076375 (E_RNA) where: Base-Base interactions energy: -621.310 where: short stacking energy: -270.375 Base-Backbone interact. energy: -2.200 local terms energy: -334.566964 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -64.991 flat angles C4'-P-C4' energy: -85.303 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -776.793523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.793523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.193523 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -193.885 Base-Backbone interact. energy: -1.117 local terms energy: -253.684167 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -33.020 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -771.529780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.529780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.729780 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -175.188 Base-Backbone interact. energy: 0.712 local terms energy: -270.324346 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -706.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557190 (E_RNA) where: Base-Base interactions energy: -353.903 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.983 local terms energy: -238.671150 where: bonds (distance) C4'-P energy: -68.020 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1405.162423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.962423 (E_RNA) where: Base-Base interactions energy: -878.256 where: short stacking energy: -381.445 Base-Backbone interact. energy: -0.793 local terms energy: -410.913909 where: bonds (distance) C4'-P energy: -74.607 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -114.296 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1383.339266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.339266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.739266 (E_RNA) where: Base-Base interactions energy: -872.391 where: short stacking energy: -381.949 Base-Backbone interact. energy: -2.344 local terms energy: -379.005113 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -72.127 flat angles C4'-P-C4' energy: -84.378 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -105.216 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1356.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.474948 (E_RNA) where: Base-Base interactions energy: -828.441 where: short stacking energy: -372.034 Base-Backbone interact. energy: -0.585 local terms energy: -399.449049 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -61.550 tors. eta vs tors. theta energy: -112.870 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1308.716135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.716135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.316135 (E_RNA) where: Base-Base interactions energy: -807.420 where: short stacking energy: -354.156 Base-Backbone interact. energy: -1.930 local terms energy: -385.966209 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -113.743 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: 248 Temperature: 1.100000 Total energy: -1207.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.296029 (E_RNA) where: Base-Base interactions energy: -749.185 where: short stacking energy: -313.421 Base-Backbone interact. energy: -2.814 local terms energy: -333.297025 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1131.516200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.516200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.516200 (E_RNA) where: Base-Base interactions energy: -703.610 where: short stacking energy: -297.490 Base-Backbone interact. energy: -0.164 local terms energy: -301.741929 where: bonds (distance) C4'-P energy: -66.406 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -74.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1107.685458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.685458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.485458 (E_RNA) where: Base-Base interactions energy: -664.623 where: short stacking energy: -269.342 Base-Backbone interact. energy: -2.051 local terms energy: -316.811644 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -69.196 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -763.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.355875 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -171.614 Base-Backbone interact. energy: -1.271 local terms energy: -230.412077 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -24.909 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -744.967223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.967223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567223 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -158.936 Base-Backbone interact. energy: 2.301 local terms energy: -238.517563 where: bonds (distance) C4'-P energy: -65.985 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -16.186 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -716.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219167 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -173.771 Base-Backbone interact. energy: 0.697 local terms energy: -229.096312 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -19.713 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1400.102931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.102931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.902931 (E_RNA) where: Base-Base interactions energy: -887.822 where: short stacking energy: -363.915 Base-Backbone interact. energy: -0.912 local terms energy: -396.169231 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -65.039 tors. eta vs tors. theta energy: -108.768 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1371.659752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.659752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.059752 (E_RNA) where: Base-Base interactions energy: -861.083 where: short stacking energy: -371.225 Base-Backbone interact. energy: 0.449 local terms energy: -381.425979 where: bonds (distance) C4'-P energy: -72.933 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -57.290 tors. eta vs tors. theta energy: -108.926 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1336.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.452031 (E_RNA) where: Base-Base interactions energy: -824.490 where: short stacking energy: -362.040 Base-Backbone interact. energy: -1.843 local terms energy: -384.118775 where: bonds (distance) C4'-P energy: -73.258 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -104.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1305.999694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.999694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.799694 (E_RNA) where: Base-Base interactions energy: -834.687 where: short stacking energy: -359.841 Base-Backbone interact. energy: -0.055 local terms energy: -356.057368 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -110.905 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1203.969222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.969222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.569222 (E_RNA) where: Base-Base interactions energy: -757.844 where: short stacking energy: -299.312 Base-Backbone interact. energy: -2.607 local terms energy: -321.118190 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -84.456 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1099.842904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.842904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.042904 (E_RNA) where: Base-Base interactions energy: -662.752 where: short stacking energy: -271.253 Base-Backbone interact. energy: -2.066 local terms energy: -307.225085 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1079.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.523328 (E_RNA) where: Base-Base interactions energy: -641.237 where: short stacking energy: -272.475 Base-Backbone interact. energy: 2.273 local terms energy: -314.559030 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -72.808 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -766.961045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.561045 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -174.912 Base-Backbone interact. energy: -1.362 local terms energy: -266.647742 where: bonds (distance) C4'-P energy: -67.234 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -765.326813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.326813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.726813 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -188.250 Base-Backbone interact. energy: -0.038 local terms energy: -231.444261 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -41.071 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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -721.483772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.483772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683772 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -172.218 Base-Backbone interact. energy: 3.475 local terms energy: -248.014067 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1414.214788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.214788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.414788 (E_RNA) where: Base-Base interactions energy: -879.924 where: short stacking energy: -381.543 Base-Backbone interact. energy: -2.092 local terms energy: -404.398795 where: bonds (distance) C4'-P energy: -72.081 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -61.002 tors. eta vs tors. theta energy: -109.038 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1363.194548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.194548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.994548 (E_RNA) where: Base-Base interactions energy: -854.454 where: short stacking energy: -370.319 Base-Backbone interact. energy: -1.024 local terms energy: -392.516293 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -85.437 flat angles P-C4'-P energy: -57.929 tors. eta vs tors. theta energy: -119.364 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1323.479252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.479252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.679252 (E_RNA) where: Base-Base interactions energy: -811.334 where: short stacking energy: -340.432 Base-Backbone interact. energy: -0.884 local terms energy: -383.461419 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -73.959 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -103.700 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1281.191994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.191994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.591994 (E_RNA) where: Base-Base interactions energy: -800.810 where: short stacking energy: -347.522 Base-Backbone interact. energy: -1.125 local terms energy: -367.656783 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -78.984 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -104.885 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1227.029347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.229347 (E_RNA) where: Base-Base interactions energy: -780.927 where: short stacking energy: -316.809 Base-Backbone interact. energy: -2.446 local terms energy: -324.856352 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1106.122567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.122567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.322567 (E_RNA) where: Base-Base interactions energy: -661.325 where: short stacking energy: -282.161 Base-Backbone interact. energy: -0.315 local terms energy: -316.683069 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -80.594 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1088.795310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.795310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.595310 (E_RNA) where: Base-Base interactions energy: -650.991 where: short stacking energy: -271.156 Base-Backbone interact. energy: -1.970 local terms energy: -311.634559 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -69.446 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -777.863811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.863811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.663811 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -205.736 Base-Backbone interact. energy: 2.401 local terms energy: -252.108765 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -39.513 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -754.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.402832 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -174.428 Base-Backbone interact. energy: 0.333 local terms energy: -254.571211 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -727.966903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.966903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.566903 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -184.184 Base-Backbone interact. energy: -1.730 local terms energy: -238.259417 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1432.501611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.501611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.901611 (E_RNA) where: Base-Base interactions energy: -916.453 where: short stacking energy: -384.496 Base-Backbone interact. energy: -3.265 local terms energy: -383.183628 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -84.162 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -103.872 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1365.964912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.964912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.164912 (E_RNA) where: Base-Base interactions energy: -846.800 where: short stacking energy: -363.034 Base-Backbone interact. energy: -0.362 local terms energy: -391.002987 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -74.398 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -109.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1355.944289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.944289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.744289 (E_RNA) where: Base-Base interactions energy: -865.479 where: short stacking energy: -367.231 Base-Backbone interact. energy: 0.105 local terms energy: -375.369606 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -78.498 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -114.529 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1293.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.807066 (E_RNA) where: Base-Base interactions energy: -808.478 where: short stacking energy: -363.255 Base-Backbone interact. energy: -1.151 local terms energy: -368.178317 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -114.169 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1264.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.940621 (E_RNA) where: Base-Base interactions energy: -821.482 where: short stacking energy: -329.308 Base-Backbone interact. energy: -0.381 local terms energy: -317.078269 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -74.316 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -87.728 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1118.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.094947 (E_RNA) where: Base-Base interactions energy: -683.490 where: short stacking energy: -305.362 Base-Backbone interact. energy: -1.233 local terms energy: -311.372244 where: bonds (distance) C4'-P energy: -62.673 bonds (distance) P-C4' energy: -62.634 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -83.000 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1055.902167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.902167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.702167 (E_RNA) where: Base-Base interactions energy: -632.498 where: short stacking energy: -256.682 Base-Backbone interact. energy: -1.402 local terms energy: -297.801544 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -796.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.615047 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -197.337 Base-Backbone interact. energy: 5.118 local terms energy: -265.851283 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -755.652810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.652810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.252810 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -192.295 Base-Backbone interact. energy: 1.224 local terms energy: -242.477351 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -704.985256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.985256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.585256 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -180.928 Base-Backbone interact. energy: 3.969 local terms energy: -211.619981 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1419.439605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.439605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.439605 (E_RNA) where: Base-Base interactions energy: -893.376 where: short stacking energy: -377.351 Base-Backbone interact. energy: -2.423 local terms energy: -397.641156 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -85.478 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -111.851 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1357.364112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.364112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.764112 (E_RNA) where: Base-Base interactions energy: -851.310 where: short stacking energy: -354.092 Base-Backbone interact. energy: -1.228 local terms energy: -375.226130 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -74.850 flat angles C4'-P-C4' energy: -78.576 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -107.321 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1375.538353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.538353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.938353 (E_RNA) where: Base-Base interactions energy: -855.846 where: short stacking energy: -375.580 Base-Backbone interact. energy: -2.013 local terms energy: -406.079133 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -67.585 flat angles C4'-P-C4' energy: -83.311 flat angles P-C4'-P energy: -57.641 tors. eta vs tors. theta energy: -119.875 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1253.400800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.400800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.200800 (E_RNA) where: Base-Base interactions energy: -769.549 where: short stacking energy: -316.926 Base-Backbone interact. energy: -1.575 local terms energy: -367.076255 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -95.361 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1221.099773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.099773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.099773 (E_RNA) where: Base-Base interactions energy: -753.576 where: short stacking energy: -294.497 Base-Backbone interact. energy: 3.272 local terms energy: -344.795958 where: bonds (distance) C4'-P energy: -66.641 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -81.549 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -83.451 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1105.751800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.751800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.751800 (E_RNA) where: Base-Base interactions energy: -670.074 where: short stacking energy: -280.290 Base-Backbone interact. energy: -1.805 local terms energy: -307.873203 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -69.378 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -71.447 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1009.490387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.490387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.290387 (E_RNA) where: Base-Base interactions energy: -596.689 where: short stacking energy: -242.393 Base-Backbone interact. energy: -3.876 local terms energy: -284.725382 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -58.962 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -772.498952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.498952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.098952 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -199.006 Base-Backbone interact. energy: -0.334 local terms energy: -264.645695 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -749.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.259719 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -178.707 Base-Backbone interact. energy: 0.932 local terms energy: -228.389492 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -754.852331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.852331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.852331 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -189.058 Base-Backbone interact. energy: 1.918 local terms energy: -244.737851 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -38.938 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1408.777049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.777049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.777049 (E_RNA) where: Base-Base interactions energy: -885.710 where: short stacking energy: -375.976 Base-Backbone interact. energy: -1.302 local terms energy: -395.765363 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -84.627 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -102.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1368.903911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.903911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.503911 (E_RNA) where: Base-Base interactions energy: -869.743 where: short stacking energy: -374.702 Base-Backbone interact. energy: 1.826 local terms energy: -387.587387 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -81.235 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -107.455 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1334.629865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.629865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.029865 (E_RNA) where: Base-Base interactions energy: -809.831 where: short stacking energy: -365.293 Base-Backbone interact. energy: -1.513 local terms energy: -393.685659 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -78.914 flat angles C4'-P-C4' energy: -76.246 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -119.465 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1277.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.194662 (E_RNA) where: Base-Base interactions energy: -790.246 where: short stacking energy: -338.897 Base-Backbone interact. energy: -1.649 local terms energy: -370.298924 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -77.507 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -95.845 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1228.846833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.846833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.046833 (E_RNA) where: Base-Base interactions energy: -772.956 where: short stacking energy: -311.671 Base-Backbone interact. energy: -2.269 local terms energy: -334.821517 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -61.365 flat angles C4'-P-C4' energy: -73.475 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1123.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.200723 (E_RNA) where: Base-Base interactions energy: -671.194 where: short stacking energy: -274.871 Base-Backbone interact. energy: -1.203 local terms energy: -326.803651 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -70.251 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1011.604448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.604448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.804448 (E_RNA) where: Base-Base interactions energy: -612.299 where: short stacking energy: -250.045 Base-Backbone interact. energy: -1.252 local terms energy: -279.253627 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -751.748091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.748091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.548091 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.512 local terms energy: -251.385443 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -30.793 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -766.081996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.081996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.681996 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -187.816 Base-Backbone interact. energy: 0.028 local terms energy: -268.641380 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -734.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.493145 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -179.568 Base-Backbone interact. energy: 2.988 local terms energy: -239.946320 where: bonds (distance) C4'-P energy: -63.866 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1428.042783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.042783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.242783 (E_RNA) where: Base-Base interactions energy: -902.118 where: short stacking energy: -362.730 Base-Backbone interact. energy: -1.138 local terms energy: -396.986233 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -106.795 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1391.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.466677 (E_RNA) where: Base-Base interactions energy: -885.601 where: short stacking energy: -363.629 Base-Backbone interact. energy: -0.510 local terms energy: -390.355278 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -117.429 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1352.672386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.672386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.672386 (E_RNA) where: Base-Base interactions energy: -841.502 where: short stacking energy: -378.856 Base-Backbone interact. energy: -1.208 local terms energy: -383.962639 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -71.740 flat angles C4'-P-C4' energy: -85.133 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -110.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1259.391262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.391262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.791262 (E_RNA) where: Base-Base interactions energy: -769.780 where: short stacking energy: -333.293 Base-Backbone interact. energy: -1.371 local terms energy: -376.640405 where: bonds (distance) C4'-P energy: -77.594 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -96.430 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1228.451106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.451106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.251106 (E_RNA) where: Base-Base interactions energy: -773.326 where: short stacking energy: -300.031 Base-Backbone interact. energy: -2.041 local terms energy: -328.884077 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1141.761960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.761960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.761960 (E_RNA) where: Base-Base interactions energy: -685.770 where: short stacking energy: -284.415 Base-Backbone interact. energy: -3.379 local terms energy: -326.613512 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -79.741 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1034.668444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.668444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.668444 (E_RNA) where: Base-Base interactions energy: -609.813 where: short stacking energy: -249.522 Base-Backbone interact. energy: 3.754 local terms energy: -311.608812 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -841.803801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.803801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.403801 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -221.147 Base-Backbone interact. energy: -0.651 local terms energy: -285.714038 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -745.874777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.874777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.474777 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -176.349 Base-Backbone interact. energy: 0.097 local terms energy: -234.146077 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -21.840 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -722.989966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.989966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789966 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -163.895 Base-Backbone interact. energy: -1.212 local terms energy: -233.604211 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -37.020 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1421.435700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.435700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.635700 (E_RNA) where: Base-Base interactions energy: -892.594 where: short stacking energy: -400.191 Base-Backbone interact. energy: -1.602 local terms energy: -399.439284 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -87.073 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -112.401 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1386.787660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.787660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.587660 (E_RNA) where: Base-Base interactions energy: -873.004 where: short stacking energy: -372.475 Base-Backbone interact. energy: -1.248 local terms energy: -397.335569 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -71.391 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -117.164 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1358.016032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.016032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.816032 (E_RNA) where: Base-Base interactions energy: -846.075 where: short stacking energy: -372.222 Base-Backbone interact. energy: -2.261 local terms energy: -385.480432 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -83.190 flat angles P-C4'-P energy: -61.000 tors. eta vs tors. theta energy: -110.360 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1261.902451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.902451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.502451 (E_RNA) where: Base-Base interactions energy: -773.368 where: short stacking energy: -332.309 Base-Backbone interact. energy: -1.179 local terms energy: -373.955848 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -74.753 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -99.828 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: 255 Temperature: 1.100000 Total energy: -1244.226224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.226224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.826224 (E_RNA) where: Base-Base interactions energy: -793.017 where: short stacking energy: -298.999 Base-Backbone interact. energy: -2.630 local terms energy: -326.178692 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1147.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.628499 (E_RNA) where: Base-Base interactions energy: -674.549 where: short stacking energy: -291.346 Base-Backbone interact. energy: -0.574 local terms energy: -344.505008 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -81.617 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1028.702598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.702598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.902598 (E_RNA) where: Base-Base interactions energy: -577.448 where: short stacking energy: -230.722 Base-Backbone interact. energy: 2.007 local terms energy: -325.461906 where: bonds (distance) C4'-P energy: -70.116 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -80.401 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -778.359943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.359943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.559943 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -213.971 Base-Backbone interact. energy: -1.193 local terms energy: -240.779533 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -752.009136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.009136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.809136 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -165.761 Base-Backbone interact. energy: -1.481 local terms energy: -264.902858 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -71.992 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -33.659 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -768.674578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.474578 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -186.447 Base-Backbone interact. energy: 0.332 local terms energy: -252.029179 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -27.296 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1429.683703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.683703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.683703 (E_RNA) where: Base-Base interactions energy: -900.155 where: short stacking energy: -396.501 Base-Backbone interact. energy: -0.979 local terms energy: -402.549685 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -63.661 tors. eta vs tors. theta energy: -115.998 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1376.115817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.115817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.915817 (E_RNA) where: Base-Base interactions energy: -855.333 where: short stacking energy: -357.742 Base-Backbone interact. energy: -1.965 local terms energy: -403.617542 where: bonds (distance) C4'-P energy: -78.616 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -86.320 flat angles P-C4'-P energy: -61.163 tors. eta vs tors. theta energy: -108.856 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1303.070288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.070288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.870288 (E_RNA) where: Base-Base interactions energy: -806.787 where: short stacking energy: -350.650 Base-Backbone interact. energy: 0.449 local terms energy: -381.532773 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -105.037 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1324.617795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.617795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.017795 (E_RNA) where: Base-Base interactions energy: -810.604 where: short stacking energy: -349.453 Base-Backbone interact. energy: 0.682 local terms energy: -385.095613 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -79.601 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -105.291 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1219.621123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.621123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.221123 (E_RNA) where: Base-Base interactions energy: -781.068 where: short stacking energy: -297.171 Base-Backbone interact. energy: 0.375 local terms energy: -316.528125 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -75.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1158.833417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.833417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.833417 (E_RNA) where: Base-Base interactions energy: -714.516 where: short stacking energy: -307.521 Base-Backbone interact. energy: 0.119 local terms energy: -318.436185 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -63.234 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -81.432 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1006.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.177480 (E_RNA) where: Base-Base interactions energy: -597.038 where: short stacking energy: -235.060 Base-Backbone interact. energy: -3.488 local terms energy: -279.651840 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -806.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.171144 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -182.536 Base-Backbone interact. energy: 3.672 local terms energy: -278.535785 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -76.730 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -762.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.264231 (E_RNA) where: Base-Base interactions energy: -381.987 where: short stacking energy: -174.275 Base-Backbone interact. energy: 0.655 local terms energy: -267.932090 where: bonds (distance) C4'-P energy: -64.430 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -36.983 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -725.248806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.248806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848806 (E_RNA) where: Base-Base interactions energy: -367.360 where: short stacking energy: -174.166 Base-Backbone interact. energy: 0.936 local terms energy: -245.425482 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1424.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.885844 (E_RNA) where: Base-Base interactions energy: -887.349 where: short stacking energy: -400.778 Base-Backbone interact. energy: -2.285 local terms energy: -407.252257 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -86.168 flat angles P-C4'-P energy: -61.841 tors. eta vs tors. theta energy: -114.871 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1383.562494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.562494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.162494 (E_RNA) where: Base-Base interactions energy: -880.551 where: short stacking energy: -380.007 Base-Backbone interact. energy: -0.594 local terms energy: -389.017022 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -80.401 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -112.760 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1326.850624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.850624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.450624 (E_RNA) where: Base-Base interactions energy: -823.075 where: short stacking energy: -354.820 Base-Backbone interact. energy: -0.623 local terms energy: -389.753093 where: bonds (distance) C4'-P energy: -67.713 bonds (distance) P-C4' energy: -74.537 flat angles C4'-P-C4' energy: -82.118 flat angles P-C4'-P energy: -56.089 tors. eta vs tors. theta energy: -109.295 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1313.433836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.433836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.433836 (E_RNA) where: Base-Base interactions energy: -827.558 where: short stacking energy: -353.225 Base-Backbone interact. energy: 1.333 local terms energy: -361.209126 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -83.864 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -112.180 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1229.918325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.918325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.318325 (E_RNA) where: Base-Base interactions energy: -764.841 where: short stacking energy: -308.139 Base-Backbone interact. energy: 2.244 local terms energy: -346.721120 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -87.627 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1145.865264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.865264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.865264 (E_RNA) where: Base-Base interactions energy: -674.262 where: short stacking energy: -286.993 Base-Backbone interact. energy: -3.667 local terms energy: -341.936485 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -82.302 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -948.690731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.690731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690731 (E_RNA) where: Base-Base interactions energy: -529.145 where: short stacking energy: -232.485 Base-Backbone interact. energy: -2.231 local terms energy: -291.314658 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -68.198 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -53.995 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -768.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.097974 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -194.611 Base-Backbone interact. energy: -3.357 local terms energy: -253.985429 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -763.335429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.335429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.135429 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -192.218 Base-Backbone interact. energy: -0.942 local terms energy: -241.740717 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -32.272 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -715.997537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.997537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.997537 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -160.864 Base-Backbone interact. energy: 0.260 local terms energy: -236.710978 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -24.532 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1422.424324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.424324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.824324 (E_RNA) where: Base-Base interactions energy: -887.596 where: short stacking energy: -390.870 Base-Backbone interact. energy: -2.357 local terms energy: -402.871365 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -111.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1363.714878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.714878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.514878 (E_RNA) where: Base-Base interactions energy: -861.093 where: short stacking energy: -376.337 Base-Backbone interact. energy: 1.426 local terms energy: -388.847451 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -58.629 tors. eta vs tors. theta energy: -116.945 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1326.104093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.104093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.704093 (E_RNA) where: Base-Base interactions energy: -814.908 where: short stacking energy: -373.034 Base-Backbone interact. energy: -1.098 local terms energy: -396.698368 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -121.340 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1305.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.719284 (E_RNA) where: Base-Base interactions energy: -801.400 where: short stacking energy: -328.799 Base-Backbone interact. energy: -2.183 local terms energy: -374.136566 where: bonds (distance) C4'-P energy: -74.888 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -104.571 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1210.462876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.462876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.262876 (E_RNA) where: Base-Base interactions energy: -776.984 where: short stacking energy: -308.029 Base-Backbone interact. energy: -0.640 local terms energy: -308.639514 where: bonds (distance) C4'-P energy: -78.070 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -62.480 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -84.060 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1174.949583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.949583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.749583 (E_RNA) where: Base-Base interactions energy: -724.795 where: short stacking energy: -319.916 Base-Backbone interact. energy: -1.560 local terms energy: -324.394686 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -88.746 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -937.697856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.297856 (E_RNA) where: Base-Base interactions energy: -513.373 where: short stacking energy: -233.936 Base-Backbone interact. energy: 2.775 local terms energy: -304.699313 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -791.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.056967 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -180.363 Base-Backbone interact. energy: 3.757 local terms energy: -246.628640 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -740.044758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.044758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244758 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.240 local terms energy: -258.996124 where: bonds (distance) C4'-P energy: -67.657 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -722.934353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.934353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134353 (E_RNA) where: Base-Base interactions energy: -384.111 where: short stacking energy: -196.076 Base-Backbone interact. energy: -1.236 local terms energy: -227.787189 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1422.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.219969 (E_RNA) where: Base-Base interactions energy: -888.611 where: short stacking energy: -394.419 Base-Backbone interact. energy: -0.058 local terms energy: -405.550731 where: bonds (distance) C4'-P energy: -70.924 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -112.042 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1355.961805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.961805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.561805 (E_RNA) where: Base-Base interactions energy: -844.823 where: short stacking energy: -384.060 Base-Backbone interact. energy: -1.352 local terms energy: -396.387468 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -76.347 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -118.831 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1352.310483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.310483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.110483 (E_RNA) where: Base-Base interactions energy: -850.380 where: short stacking energy: -360.471 Base-Backbone interact. energy: -2.267 local terms energy: -384.463543 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -68.851 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -64.948 tors. eta vs tors. theta energy: -110.181 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1283.502506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.502506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.702506 (E_RNA) where: Base-Base interactions energy: -789.366 where: short stacking energy: -342.971 Base-Backbone interact. energy: 0.301 local terms energy: -366.637792 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -100.608 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1178.867076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.867076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.267076 (E_RNA) where: Base-Base interactions energy: -724.022 where: short stacking energy: -299.631 Base-Backbone interact. energy: -1.420 local terms energy: -332.825275 where: bonds (distance) C4'-P energy: -64.973 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1167.992770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.992770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.392770 (E_RNA) where: Base-Base interactions energy: -709.575 where: short stacking energy: -304.885 Base-Backbone interact. energy: -1.604 local terms energy: -327.214124 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -81.536 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -948.375890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.375890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.975890 (E_RNA) where: Base-Base interactions energy: -578.151 where: short stacking energy: -243.335 Base-Backbone interact. energy: -2.760 local terms energy: -245.064713 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -755.421990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.221990 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -181.408 Base-Backbone interact. energy: -0.533 local terms energy: -240.926867 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -21.553 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -758.950550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.950550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.350550 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -199.017 Base-Backbone interact. energy: 3.048 local terms energy: -245.847091 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -41.542 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -740.332802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.332802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.732802 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -163.280 Base-Backbone interact. energy: -1.194 local terms energy: -259.074020 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -28.456 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1406.428696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.428696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.828696 (E_RNA) where: Base-Base interactions energy: -895.274 where: short stacking energy: -390.486 Base-Backbone interact. energy: -2.418 local terms energy: -379.136862 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -85.765 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -109.357 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1359.238778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.838778 (E_RNA) where: Base-Base interactions energy: -843.311 where: short stacking energy: -379.197 Base-Backbone interact. energy: 0.515 local terms energy: -403.043256 where: bonds (distance) C4'-P energy: -82.766 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -116.584 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1332.023216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.023216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.823216 (E_RNA) where: Base-Base interactions energy: -847.483 where: short stacking energy: -349.374 Base-Backbone interact. energy: -0.561 local terms energy: -368.779138 where: bonds (distance) C4'-P energy: -65.110 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -59.165 tors. eta vs tors. theta energy: -94.423 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: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1297.846346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.846346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.646346 (E_RNA) where: Base-Base interactions energy: -797.690 where: short stacking energy: -344.934 Base-Backbone interact. energy: 0.169 local terms energy: -376.125577 where: bonds (distance) C4'-P energy: -76.108 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -100.623 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1196.468937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.468937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.068937 (E_RNA) where: Base-Base interactions energy: -740.402 where: short stacking energy: -301.071 Base-Backbone interact. energy: -4.310 local terms energy: -329.356973 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -75.798 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1127.950710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.950710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.350710 (E_RNA) where: Base-Base interactions energy: -681.382 where: short stacking energy: -306.745 Base-Backbone interact. energy: -0.347 local terms energy: -325.622066 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -931.776459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.776459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.376459 (E_RNA) where: Base-Base interactions energy: -526.138 where: short stacking energy: -226.186 Base-Backbone interact. energy: 0.891 local terms energy: -284.129940 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -69.490 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -758.615828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.615828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.215828 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -205.364 Base-Backbone interact. energy: -1.093 local terms energy: -226.800843 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -769.828688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.828688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.428688 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -202.949 Base-Backbone interact. energy: -2.123 local terms energy: -257.348380 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -751.275876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.275876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.475876 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -161.842 Base-Backbone interact. energy: -1.032 local terms energy: -263.604117 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1416.851676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.851676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.651676 (E_RNA) where: Base-Base interactions energy: -889.240 where: short stacking energy: -387.682 Base-Backbone interact. energy: 1.056 local terms energy: -404.467890 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -89.062 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -110.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1338.025280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.025280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.825280 (E_RNA) where: Base-Base interactions energy: -848.299 where: short stacking energy: -362.110 Base-Backbone interact. energy: -0.363 local terms energy: -374.163252 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -106.689 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1340.594518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.594518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.394518 (E_RNA) where: Base-Base interactions energy: -834.892 where: short stacking energy: -347.580 Base-Backbone interact. energy: -0.917 local terms energy: -389.585308 where: bonds (distance) C4'-P energy: -67.200 bonds (distance) P-C4' energy: -78.202 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -109.367 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1223.156545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.156545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.556545 (E_RNA) where: Base-Base interactions energy: -750.737 where: short stacking energy: -302.025 Base-Backbone interact. energy: 0.016 local terms energy: -351.835147 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -84.056 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1228.934018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.934018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.734018 (E_RNA) where: Base-Base interactions energy: -753.247 where: short stacking energy: -320.288 Base-Backbone interact. energy: -2.312 local terms energy: -349.174682 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -71.841 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1141.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.468665 (E_RNA) where: Base-Base interactions energy: -678.624 where: short stacking energy: -290.016 Base-Backbone interact. energy: -3.221 local terms energy: -338.624312 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -60.170 tors. eta vs tors. theta energy: -85.416 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -954.550877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.550877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.350877 (E_RNA) where: Base-Base interactions energy: -536.603 where: short stacking energy: -233.937 Base-Backbone interact. energy: -2.604 local terms energy: -291.144348 where: bonds (distance) C4'-P energy: -65.268 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -798.903125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.903125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.703125 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.899 local terms energy: -260.579752 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -746.832780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.832780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.632780 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -198.949 Base-Backbone interact. energy: 1.181 local terms energy: -252.050379 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -719.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696679 (E_RNA) where: Base-Base interactions energy: -366.055 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.187 local terms energy: -239.454668 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1402.177249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.177249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.777249 (E_RNA) where: Base-Base interactions energy: -875.483 where: short stacking energy: -398.971 Base-Backbone interact. energy: -0.654 local terms energy: -412.640148 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -78.904 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -116.248 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1404.360107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.360107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.760107 (E_RNA) where: Base-Base interactions energy: -881.121 where: short stacking energy: -374.222 Base-Backbone interact. energy: -2.267 local terms energy: -391.371643 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -74.261 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -115.398 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1339.498453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.498453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.098453 (E_RNA) where: Base-Base interactions energy: -841.608 where: short stacking energy: -352.241 Base-Backbone interact. energy: -2.343 local terms energy: -382.148297 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -59.944 tors. eta vs tors. theta energy: -106.270 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1214.827931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.827931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.627931 (E_RNA) where: Base-Base interactions energy: -775.443 where: short stacking energy: -300.857 Base-Backbone interact. energy: -1.067 local terms energy: -314.117641 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -70.945 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -66.882 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1223.929700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.929700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.729700 (E_RNA) where: Base-Base interactions energy: -766.971 where: short stacking energy: -315.465 Base-Backbone interact. energy: 2.723 local terms energy: -335.481434 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -64.009 flat angles C4'-P-C4' energy: -79.591 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -90.094 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1152.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.707707 (E_RNA) where: Base-Base interactions energy: -688.642 where: short stacking energy: -297.859 Base-Backbone interact. energy: -1.218 local terms energy: -334.848000 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -85.331 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -946.682038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.682038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.482038 (E_RNA) where: Base-Base interactions energy: -533.538 where: short stacking energy: -229.228 Base-Backbone interact. energy: 1.092 local terms energy: -290.035478 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -812.613589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.613589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013589 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -212.800 Base-Backbone interact. energy: -1.053 local terms energy: -265.434073 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -751.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.072647 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.125 local terms energy: -247.964982 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -30.583 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -735.776293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.776293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576293 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -176.917 Base-Backbone interact. energy: 3.616 local terms energy: -243.981246 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -32.491 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1407.825659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.825659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.225659 (E_RNA) where: Base-Base interactions energy: -889.702 where: short stacking energy: -409.151 Base-Backbone interact. energy: 0.567 local terms energy: -407.090997 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -91.406 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -117.889 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1402.831756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.831756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.431756 (E_RNA) where: Base-Base interactions energy: -881.531 where: short stacking energy: -372.180 Base-Backbone interact. energy: 0.586 local terms energy: -399.486694 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -121.481 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1350.724681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.324681 (E_RNA) where: Base-Base interactions energy: -848.543 where: short stacking energy: -347.692 Base-Backbone interact. energy: -0.255 local terms energy: -388.526727 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -104.029 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1285.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.444765 (E_RNA) where: Base-Base interactions energy: -776.949 where: short stacking energy: -325.437 Base-Backbone interact. energy: -2.640 local terms energy: -377.855428 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -75.252 flat angles C4'-P-C4' energy: -79.368 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1190.916579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.916579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.716579 (E_RNA) where: Base-Base interactions energy: -740.511 where: short stacking energy: -287.100 Base-Backbone interact. energy: -1.348 local terms energy: -324.856826 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -75.332 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1105.670013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.670013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.870013 (E_RNA) where: Base-Base interactions energy: -668.104 where: short stacking energy: -300.155 Base-Backbone interact. energy: -1.334 local terms energy: -317.431453 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -82.469 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -939.414699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.414699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.614699 (E_RNA) where: Base-Base interactions energy: -531.900 where: short stacking energy: -240.361 Base-Backbone interact. energy: -0.593 local terms energy: -288.122205 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -788.639391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.639391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.439391 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -195.150 Base-Backbone interact. energy: 0.246 local terms energy: -249.913871 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -26.702 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -754.868798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.868798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.468798 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -183.042 Base-Backbone interact. energy: -2.728 local terms energy: -258.743036 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -34.991 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -730.669185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.669185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.869185 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -168.594 Base-Backbone interact. energy: 0.530 local terms energy: -252.004491 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1405.988917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.988917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.588917 (E_RNA) where: Base-Base interactions energy: -893.154 where: short stacking energy: -386.863 Base-Backbone interact. energy: -2.476 local terms energy: -396.958877 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -83.472 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -112.251 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1389.909088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.909088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.909088 (E_RNA) where: Base-Base interactions energy: -873.605 where: short stacking energy: -378.031 Base-Backbone interact. energy: -1.719 local terms energy: -388.585570 where: bonds (distance) C4'-P energy: -75.081 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -112.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1333.492711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.492711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.492711 (E_RNA) where: Base-Base interactions energy: -824.806 where: short stacking energy: -353.092 Base-Backbone interact. energy: -2.770 local terms energy: -379.916685 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -107.901 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1281.195823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.195823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.795823 (E_RNA) where: Base-Base interactions energy: -819.492 where: short stacking energy: -335.029 Base-Backbone interact. energy: 0.837 local terms energy: -349.140564 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -101.575 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: 264 Temperature: 1.100000 Total energy: -1175.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.622706 (E_RNA) where: Base-Base interactions energy: -747.430 where: short stacking energy: -302.964 Base-Backbone interact. energy: -2.044 local terms energy: -307.147967 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1157.081962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.081962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.481962 (E_RNA) where: Base-Base interactions energy: -700.377 where: short stacking energy: -294.703 Base-Backbone interact. energy: -2.647 local terms energy: -324.457512 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -945.767199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.767199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.767199 (E_RNA) where: Base-Base interactions energy: -525.605 where: short stacking energy: -213.672 Base-Backbone interact. energy: 0.351 local terms energy: -294.513008 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -53.233 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -806.736802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.736802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536802 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -203.815 Base-Backbone interact. energy: 2.026 local terms energy: -260.746661 where: bonds (distance) C4'-P energy: -62.173 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -50.027 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -755.093930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.093930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693930 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -183.936 Base-Backbone interact. energy: 0.358 local terms energy: -248.107512 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -36.617 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -750.998649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.998649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.598649 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -178.728 Base-Backbone interact. energy: 1.642 local terms energy: -242.130731 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1394.604845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.604845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.404845 (E_RNA) where: Base-Base interactions energy: -878.667 where: short stacking energy: -388.709 Base-Backbone interact. energy: -2.810 local terms energy: -397.927728 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -81.733 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -113.375 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1411.234026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.234026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.634026 (E_RNA) where: Base-Base interactions energy: -883.532 where: short stacking energy: -369.035 Base-Backbone interact. energy: -1.252 local terms energy: -396.849774 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -76.147 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -68.724 tors. eta vs tors. theta energy: -112.756 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1327.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.240830 (E_RNA) where: Base-Base interactions energy: -829.865 where: short stacking energy: -349.199 Base-Backbone interact. energy: -3.718 local terms energy: -369.657949 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -103.939 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1268.296936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.296936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.696936 (E_RNA) where: Base-Base interactions energy: -790.719 where: short stacking energy: -333.832 Base-Backbone interact. energy: -0.308 local terms energy: -365.669260 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -78.324 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -97.809 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1187.698947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.698947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.098947 (E_RNA) where: Base-Base interactions energy: -731.138 where: short stacking energy: -306.224 Base-Backbone interact. energy: -1.856 local terms energy: -334.105253 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1120.718695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.718695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.518695 (E_RNA) where: Base-Base interactions energy: -687.565 where: short stacking energy: -290.385 Base-Backbone interact. energy: -3.694 local terms energy: -305.258926 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -58.843 tors. eta vs tors. theta energy: -69.000 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -972.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.122628 (E_RNA) where: Base-Base interactions energy: -542.065 where: short stacking energy: -257.716 Base-Backbone interact. energy: 0.529 local terms energy: -304.587467 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -783.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259086 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -167.135 Base-Backbone interact. energy: -1.126 local terms energy: -273.519932 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -784.919914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.919914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.119914 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -199.004 Base-Backbone interact. energy: -0.423 local terms energy: -249.960057 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -750.505094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.505094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.705094 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -198.536 Base-Backbone interact. energy: 0.179 local terms energy: -243.649294 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -73.016 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1416.197658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.197658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.997658 (E_RNA) where: Base-Base interactions energy: -895.055 where: short stacking energy: -394.878 Base-Backbone interact. energy: -2.031 local terms energy: -403.911585 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -86.499 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -109.599 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1384.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.637410 (E_RNA) where: Base-Base interactions energy: -880.038 where: short stacking energy: -360.401 Base-Backbone interact. energy: 1.542 local terms energy: -376.140544 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -83.800 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -97.471 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1358.493720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.493720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.693720 (E_RNA) where: Base-Base interactions energy: -822.723 where: short stacking energy: -376.998 Base-Backbone interact. energy: -1.059 local terms energy: -406.911652 where: bonds (distance) C4'-P energy: -69.575 bonds (distance) P-C4' energy: -80.345 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -111.916 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1280.210692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.210692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.810692 (E_RNA) where: Base-Base interactions energy: -803.924 where: short stacking energy: -323.946 Base-Backbone interact. energy: -1.017 local terms energy: -361.870345 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -98.634 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: 266 Temperature: 1.100000 Total energy: -1164.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.793417 (E_RNA) where: Base-Base interactions energy: -723.674 where: short stacking energy: -287.024 Base-Backbone interact. energy: -3.205 local terms energy: -316.914079 where: bonds (distance) C4'-P energy: -64.454 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1118.716903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.716903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.516903 (E_RNA) where: Base-Base interactions energy: -668.694 where: short stacking energy: -289.173 Base-Backbone interact. energy: -1.249 local terms energy: -324.573574 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -81.581 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -932.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.793504 (E_RNA) where: Base-Base interactions energy: -530.307 where: short stacking energy: -220.140 Base-Backbone interact. energy: -0.182 local terms energy: -272.304066 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -818.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.362770 (E_RNA) where: Base-Base interactions energy: -456.210 where: short stacking energy: -186.736 Base-Backbone interact. energy: 0.189 local terms energy: -251.341466 where: bonds (distance) C4'-P energy: -69.043 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -28.989 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -747.747412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.747412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.147412 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.721 local terms energy: -245.092629 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -766.488571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.488571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.088571 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -168.733 Base-Backbone interact. energy: 0.541 local terms energy: -260.126414 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1404.217724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.217724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.017724 (E_RNA) where: Base-Base interactions energy: -883.933 where: short stacking energy: -362.495 Base-Backbone interact. energy: -1.603 local terms energy: -403.482377 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -71.283 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -59.489 tors. eta vs tors. theta energy: -109.593 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1388.570545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.570545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.970545 (E_RNA) where: Base-Base interactions energy: -869.353 where: short stacking energy: -368.414 Base-Backbone interact. energy: -0.954 local terms energy: -388.663041 where: bonds (distance) C4'-P energy: -71.246 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -109.870 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1357.343284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.343284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.543284 (E_RNA) where: Base-Base interactions energy: -826.972 where: short stacking energy: -367.071 Base-Backbone interact. energy: -0.371 local terms energy: -402.200278 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -84.548 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -103.695 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1265.655250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.655250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.055250 (E_RNA) where: Base-Base interactions energy: -781.288 where: short stacking energy: -294.559 Base-Backbone interact. energy: -3.255 local terms energy: -369.512613 where: bonds (distance) C4'-P energy: -76.873 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -90.734 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1191.009557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.009557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.209557 (E_RNA) where: Base-Base interactions energy: -746.489 where: short stacking energy: -308.867 Base-Backbone interact. energy: -1.210 local terms energy: -324.510885 where: bonds (distance) C4'-P energy: -63.406 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1131.250313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.250313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.050313 (E_RNA) where: Base-Base interactions energy: -663.517 where: short stacking energy: -293.417 Base-Backbone interact. energy: -3.012 local terms energy: -340.520745 where: bonds (distance) C4'-P energy: -72.964 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -84.388 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -945.016828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.016828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.016828 (E_RNA) where: Base-Base interactions energy: -529.832 where: short stacking energy: -241.527 Base-Backbone interact. energy: -0.163 local terms energy: -289.021687 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -850.232920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.232920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.432920 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -225.486 Base-Backbone interact. energy: -3.251 local terms energy: -247.286437 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -760.683742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.683742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.883742 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -206.936 Base-Backbone interact. energy: 0.110 local terms energy: -232.100883 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -726.384967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.384967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.784967 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -173.516 Base-Backbone interact. energy: -2.185 local terms energy: -211.367986 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -16.639 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1379.807248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.807248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.607248 (E_RNA) where: Base-Base interactions energy: -859.201 where: short stacking energy: -356.367 Base-Backbone interact. energy: -1.730 local terms energy: -403.676266 where: bonds (distance) C4'-P energy: -74.450 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -86.800 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -104.850 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1408.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.451209 (E_RNA) where: Base-Base interactions energy: -897.414 where: short stacking energy: -398.783 Base-Backbone interact. energy: -0.363 local terms energy: -384.673694 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -82.424 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -119.702 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1352.154086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.154086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.554086 (E_RNA) where: Base-Base interactions energy: -830.699 where: short stacking energy: -376.680 Base-Backbone interact. energy: 0.774 local terms energy: -392.629367 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -113.079 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1258.721078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.721078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.921078 (E_RNA) where: Base-Base interactions energy: -788.240 where: short stacking energy: -329.825 Base-Backbone interact. energy: -2.474 local terms energy: -358.207110 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -72.416 flat angles C4'-P-C4' energy: -78.547 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -91.163 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: 268 Temperature: 1.100000 Total energy: -1217.147242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.147242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.947242 (E_RNA) where: Base-Base interactions energy: -743.296 where: short stacking energy: -300.334 Base-Backbone interact. energy: 0.946 local terms energy: -350.597560 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1200.713812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.713812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.513812 (E_RNA) where: Base-Base interactions energy: -717.991 where: short stacking energy: -309.845 Base-Backbone interact. energy: -2.974 local terms energy: -355.548331 where: bonds (distance) C4'-P energy: -72.388 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -94.265 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -978.104098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.104098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.304098 (E_RNA) where: Base-Base interactions energy: -561.584 where: short stacking energy: -244.356 Base-Backbone interact. energy: -1.630 local terms energy: -287.090366 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -824.063360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.063360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.463360 (E_RNA) where: Base-Base interactions energy: -463.463 where: short stacking energy: -207.172 Base-Backbone interact. energy: 2.178 local terms energy: -251.178702 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -62.087 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -774.132288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.132288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.732288 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -204.322 Base-Backbone interact. energy: -0.534 local terms energy: -251.138015 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -46.598 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -759.323727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.323727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.323727 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -182.736 Base-Backbone interact. energy: 0.418 local terms energy: -269.909653 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1390.345866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.345866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.145866 (E_RNA) where: Base-Base interactions energy: -871.125 where: short stacking energy: -376.179 Base-Backbone interact. energy: -1.622 local terms energy: -402.398908 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -114.016 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1408.458827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.458827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.658827 (E_RNA) where: Base-Base interactions energy: -884.577 where: short stacking energy: -377.544 Base-Backbone interact. energy: -2.078 local terms energy: -394.003436 where: bonds (distance) C4'-P energy: -76.233 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -106.886 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1346.768437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.768437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.568437 (E_RNA) where: Base-Base interactions energy: -833.675 where: short stacking energy: -363.267 Base-Backbone interact. energy: 0.294 local terms energy: -389.188093 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -108.402 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1255.762172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.762172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.562172 (E_RNA) where: Base-Base interactions energy: -796.281 where: short stacking energy: -318.088 Base-Backbone interact. energy: -1.567 local terms energy: -342.714338 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -88.449 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1205.215953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.415953 (E_RNA) where: Base-Base interactions energy: -762.824 where: short stacking energy: -298.597 Base-Backbone interact. energy: -2.552 local terms energy: -321.040179 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1174.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.291213 (E_RNA) where: Base-Base interactions energy: -727.013 where: short stacking energy: -302.891 Base-Backbone interact. energy: -2.835 local terms energy: -320.443281 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -87.506 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -976.097316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.097316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.497316 (E_RNA) where: Base-Base interactions energy: -580.913 where: short stacking energy: -245.666 Base-Backbone interact. energy: -2.644 local terms energy: -262.940025 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -875.180343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.180343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.580343 (E_RNA) where: Base-Base interactions energy: -459.845 where: short stacking energy: -192.202 Base-Backbone interact. energy: -0.465 local terms energy: -303.270022 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -78.585 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -796.651813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.651813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.251813 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -172.646 Base-Backbone interact. energy: -1.310 local terms energy: -259.878678 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -39.878 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -742.628496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.628496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.228496 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -160.957 Base-Backbone interact. energy: 2.024 local terms energy: -242.972027 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1418.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.409749 (E_RNA) where: Base-Base interactions energy: -898.673 where: short stacking energy: -384.635 Base-Backbone interact. energy: 1.578 local terms energy: -393.315272 where: bonds (distance) C4'-P energy: -68.301 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -118.259 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1336.864018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.864018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.264018 (E_RNA) where: Base-Base interactions energy: -840.450 where: short stacking energy: -358.375 Base-Backbone interact. energy: -2.107 local terms energy: -382.707233 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -63.316 tors. eta vs tors. theta energy: -108.245 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1349.977095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.977095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.377095 (E_RNA) where: Base-Base interactions energy: -831.348 where: short stacking energy: -354.283 Base-Backbone interact. energy: -1.190 local terms energy: -387.839522 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -81.269 flat angles C4'-P-C4' energy: -74.153 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -112.334 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1260.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.708392 (E_RNA) where: Base-Base interactions energy: -791.874 where: short stacking energy: -331.741 Base-Backbone interact. energy: -0.672 local terms energy: -354.162842 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -68.919 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -105.783 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1180.190920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.190920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.990920 (E_RNA) where: Base-Base interactions energy: -705.992 where: short stacking energy: -288.475 Base-Backbone interact. energy: -2.697 local terms energy: -347.301826 where: bonds (distance) C4'-P energy: -71.522 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1129.467030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.467030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.067030 (E_RNA) where: Base-Base interactions energy: -701.537 where: short stacking energy: -279.521 Base-Backbone interact. energy: -2.266 local terms energy: -303.263770 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -927.806775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.806775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.006775 (E_RNA) where: Base-Base interactions energy: -539.576 where: short stacking energy: -244.899 Base-Backbone interact. energy: -0.636 local terms energy: -277.793972 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1005.500918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.500918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.700918 (E_RNA) where: Base-Base interactions energy: -589.645 where: short stacking energy: -261.651 Base-Backbone interact. energy: -1.766 local terms energy: -295.290393 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -766.461508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.061508 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -188.617 Base-Backbone interact. energy: 1.581 local terms energy: -260.153254 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -40.936 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: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -730.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974275 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -166.285 Base-Backbone interact. energy: 0.330 local terms energy: -245.604298 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -38.356 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1431.862227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.862227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.662227 (E_RNA) where: Base-Base interactions energy: -894.634 where: short stacking energy: -379.654 Base-Backbone interact. energy: -0.319 local terms energy: -412.709965 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -61.608 tors. eta vs tors. theta energy: -116.807 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1368.655737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.655737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.255737 (E_RNA) where: Base-Base interactions energy: -851.114 where: short stacking energy: -378.983 Base-Backbone interact. energy: -0.678 local terms energy: -394.464569 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -86.503 flat angles P-C4'-P energy: -53.327 tors. eta vs tors. theta energy: -107.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1342.892150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.892150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.492150 (E_RNA) where: Base-Base interactions energy: -838.566 where: short stacking energy: -358.006 Base-Backbone interact. energy: -2.097 local terms energy: -388.829695 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -111.038 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1254.196438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.196438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.796438 (E_RNA) where: Base-Base interactions energy: -791.587 where: short stacking energy: -315.493 Base-Backbone interact. energy: 0.513 local terms energy: -349.723336 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -57.157 tors. eta vs tors. theta energy: -84.934 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1159.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.550454 (E_RNA) where: Base-Base interactions energy: -693.998 where: short stacking energy: -274.011 Base-Backbone interact. energy: -0.514 local terms energy: -343.038508 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1102.876289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.876289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.076289 (E_RNA) where: Base-Base interactions energy: -643.920 where: short stacking energy: -268.003 Base-Backbone interact. energy: -2.816 local terms energy: -328.340231 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -901.413249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.413249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.013249 (E_RNA) where: Base-Base interactions energy: -525.448 where: short stacking energy: -220.552 Base-Backbone interact. energy: 0.387 local terms energy: -262.952202 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -67.033 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -940.092881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.092881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.892881 (E_RNA) where: Base-Base interactions energy: -554.513 where: short stacking energy: -240.791 Base-Backbone interact. energy: -0.116 local terms energy: -270.263568 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -53.411 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -800.338867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.338867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.738867 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -212.439 Base-Backbone interact. energy: 0.908 local terms energy: -262.148541 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -46.994 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -716.950130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350130 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -167.597 Base-Backbone interact. energy: 2.971 local terms energy: -220.642081 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -7.378 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: 272 Temperature: 0.900000 Total energy: -1402.791964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.791964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.991964 (E_RNA) where: Base-Base interactions energy: -862.348 where: short stacking energy: -385.752 Base-Backbone interact. energy: -0.801 local terms energy: -411.842212 where: bonds (distance) C4'-P energy: -79.654 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -116.207 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1417.932339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.932339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.332339 (E_RNA) where: Base-Base interactions energy: -885.672 where: short stacking energy: -389.909 Base-Backbone interact. energy: -2.209 local terms energy: -400.452144 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -114.648 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1342.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.655542 (E_RNA) where: Base-Base interactions energy: -834.443 where: short stacking energy: -349.280 Base-Backbone interact. energy: -0.611 local terms energy: -392.602244 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -112.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1252.301783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.301783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.701783 (E_RNA) where: Base-Base interactions energy: -765.714 where: short stacking energy: -332.467 Base-Backbone interact. energy: -1.333 local terms energy: -373.654593 where: bonds (distance) C4'-P energy: -74.441 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -95.855 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1139.875201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.675201 (E_RNA) where: Base-Base interactions energy: -666.879 where: short stacking energy: -283.470 Base-Backbone interact. energy: -2.804 local terms energy: -345.992022 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -76.966 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1133.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.181167 (E_RNA) where: Base-Base interactions energy: -685.334 where: short stacking energy: -306.335 Base-Backbone interact. energy: -3.253 local terms energy: -318.593471 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -84.760 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1024.114863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.114863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.914863 (E_RNA) where: Base-Base interactions energy: -596.047 where: short stacking energy: -261.176 Base-Backbone interact. energy: -1.615 local terms energy: -302.252566 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -887.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.232181 (E_RNA) where: Base-Base interactions energy: -494.172 where: short stacking energy: -219.904 Base-Backbone interact. energy: 0.520 local terms energy: -282.580163 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -757.988537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.188537 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.414 local terms energy: -251.248632 where: bonds (distance) C4'-P energy: -66.378 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -748.044728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.044728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.844728 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -174.354 Base-Backbone interact. energy: -1.066 local terms energy: -231.232810 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -70.697 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1411.171367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.171367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.571367 (E_RNA) where: Base-Base interactions energy: -882.480 where: short stacking energy: -404.303 Base-Backbone interact. energy: 0.737 local terms energy: -408.828054 where: bonds (distance) C4'-P energy: -75.671 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -82.818 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -121.722 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1407.848514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.848514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.048514 (E_RNA) where: Base-Base interactions energy: -899.849 where: short stacking energy: -369.942 Base-Backbone interact. energy: -0.937 local terms energy: -379.262799 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -54.513 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1344.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.486897 (E_RNA) where: Base-Base interactions energy: -858.984 where: short stacking energy: -384.061 Base-Backbone interact. energy: -0.846 local terms energy: -372.656867 where: bonds (distance) C4'-P energy: -68.731 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -102.179 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: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1195.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.037410 (E_RNA) where: Base-Base interactions energy: -732.985 where: short stacking energy: -312.154 Base-Backbone interact. energy: -1.626 local terms energy: -345.426213 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -89.133 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1174.881791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.881791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.481791 (E_RNA) where: Base-Base interactions energy: -730.911 where: short stacking energy: -305.492 Base-Backbone interact. energy: -0.777 local terms energy: -329.793008 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -86.976 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1123.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.938967 (E_RNA) where: Base-Base interactions energy: -668.731 where: short stacking energy: -290.300 Base-Backbone interact. energy: -1.814 local terms energy: -328.393776 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -80.626 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -84.743 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -986.404824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.404824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.404824 (E_RNA) where: Base-Base interactions energy: -581.524 where: short stacking energy: -255.542 Base-Backbone interact. energy: 1.566 local terms energy: -280.446876 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -867.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.130485 (E_RNA) where: Base-Base interactions energy: -479.003 where: short stacking energy: -220.229 Base-Backbone interact. energy: -0.794 local terms energy: -274.333485 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -755.775363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.775363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.375363 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -170.734 Base-Backbone interact. energy: 0.525 local terms energy: -252.792310 where: bonds (distance) C4'-P energy: -60.915 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -31.407 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -726.414172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.414172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.014172 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.245 local terms energy: -204.699012 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1417.653002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.653002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.053002 (E_RNA) where: Base-Base interactions energy: -871.376 where: short stacking energy: -402.131 Base-Backbone interact. energy: -1.495 local terms energy: -415.182286 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -82.079 flat angles C4'-P-C4' energy: -89.670 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -118.589 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1421.578170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.578170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.578170 (E_RNA) where: Base-Base interactions energy: -904.605 where: short stacking energy: -391.102 Base-Backbone interact. energy: -1.438 local terms energy: -389.535431 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -66.688 flat angles C4'-P-C4' energy: -93.763 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -113.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1340.475021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.475021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.875021 (E_RNA) where: Base-Base interactions energy: -843.755 where: short stacking energy: -361.756 Base-Backbone interact. energy: 0.037 local terms energy: -385.157061 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -82.521 flat angles P-C4'-P energy: -60.647 tors. eta vs tors. theta energy: -115.378 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1215.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.574915 (E_RNA) where: Base-Base interactions energy: -776.156 where: short stacking energy: -319.963 Base-Backbone interact. energy: -2.198 local terms energy: -315.221039 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -88.529 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1227.290156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.290156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.090156 (E_RNA) where: Base-Base interactions energy: -768.584 where: short stacking energy: -320.575 Base-Backbone interact. energy: -2.839 local terms energy: -340.667577 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1142.234365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.234365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.034365 (E_RNA) where: Base-Base interactions energy: -671.540 where: short stacking energy: -302.386 Base-Backbone interact. energy: -1.526 local terms energy: -344.968287 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -71.350 flat angles C4'-P-C4' energy: -83.755 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -78.511 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -985.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.171856 (E_RNA) where: Base-Base interactions energy: -572.628 where: short stacking energy: -234.683 Base-Backbone interact. energy: 2.919 local terms energy: -291.463016 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -865.229013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.229013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.629013 (E_RNA) where: Base-Base interactions energy: -489.322 where: short stacking energy: -215.081 Base-Backbone interact. energy: -0.414 local terms energy: -263.892253 where: bonds (distance) C4'-P energy: -56.324 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -70.503 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -800.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.017309 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -197.180 Base-Backbone interact. energy: -2.067 local terms energy: -263.693874 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -740.923845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723845 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -165.493 Base-Backbone interact. energy: -1.293 local terms energy: -250.691083 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1409.310337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.310337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.510337 (E_RNA) where: Base-Base interactions energy: -874.721 where: short stacking energy: -390.732 Base-Backbone interact. energy: -1.420 local terms energy: -405.369224 where: bonds (distance) C4'-P energy: -71.934 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -87.427 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -112.137 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1411.012840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.012840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.412840 (E_RNA) where: Base-Base interactions energy: -896.496 where: short stacking energy: -396.106 Base-Backbone interact. energy: 0.367 local terms energy: -385.283594 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -111.885 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1348.629097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.629097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.229097 (E_RNA) where: Base-Base interactions energy: -835.746 where: short stacking energy: -370.796 Base-Backbone interact. energy: -1.909 local terms energy: -397.574170 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -68.539 tors. eta vs tors. theta energy: -111.394 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1221.530777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.530777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.330777 (E_RNA) where: Base-Base interactions energy: -761.716 where: short stacking energy: -313.870 Base-Backbone interact. energy: 1.441 local terms energy: -346.055759 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -84.958 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1154.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.404807 (E_RNA) where: Base-Base interactions energy: -720.932 where: short stacking energy: -286.131 Base-Backbone interact. energy: -0.050 local terms energy: -309.422705 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -51.193 tors. eta vs tors. theta energy: -76.162 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1159.940114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.940114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.740114 (E_RNA) where: Base-Base interactions energy: -698.421 where: short stacking energy: -296.561 Base-Backbone interact. energy: -1.973 local terms energy: -335.346605 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -76.277 flat angles P-C4'-P energy: -55.576 tors. eta vs tors. theta energy: -75.697 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -925.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.855879 (E_RNA) where: Base-Base interactions energy: -532.576 where: short stacking energy: -243.802 Base-Backbone interact. energy: -1.456 local terms energy: -263.824021 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -881.921238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.921238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.321238 (E_RNA) where: Base-Base interactions energy: -512.895 where: short stacking energy: -235.325 Base-Backbone interact. energy: -1.246 local terms energy: -256.180189 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -69.459 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -747.235770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.235770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635770 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -173.073 Base-Backbone interact. energy: -1.688 local terms energy: -256.942829 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -37.958 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -727.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749089 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -160.157 Base-Backbone interact. energy: 3.668 local terms energy: -253.005199 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1427.924829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.924829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.124829 (E_RNA) where: Base-Base interactions energy: -896.728 where: short stacking energy: -397.350 Base-Backbone interact. energy: -1.760 local terms energy: -401.636781 where: bonds (distance) C4'-P energy: -76.629 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -122.245 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1405.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.784692 (E_RNA) where: Base-Base interactions energy: -883.265 where: short stacking energy: -377.232 Base-Backbone interact. energy: -0.309 local terms energy: -394.210506 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -79.370 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -110.585 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1344.632860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.632860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.432860 (E_RNA) where: Base-Base interactions energy: -856.864 where: short stacking energy: -361.808 Base-Backbone interact. energy: -1.890 local terms energy: -370.678343 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -109.290 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1199.221875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.221875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.821875 (E_RNA) where: Base-Base interactions energy: -765.331 where: short stacking energy: -322.263 Base-Backbone interact. energy: -0.570 local terms energy: -319.920979 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -91.697 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: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1167.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.676602 (E_RNA) where: Base-Base interactions energy: -706.991 where: short stacking energy: -307.225 Base-Backbone interact. energy: -1.068 local terms energy: -335.617779 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -75.341 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -84.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1079.841043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.841043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.641043 (E_RNA) where: Base-Base interactions energy: -639.205 where: short stacking energy: -277.479 Base-Backbone interact. energy: -1.521 local terms energy: -314.915595 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -63.965 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -938.859715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.859715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.859715 (E_RNA) where: Base-Base interactions energy: -527.828 where: short stacking energy: -225.427 Base-Backbone interact. energy: 1.564 local terms energy: -286.595835 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -882.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.098474 (E_RNA) where: Base-Base interactions energy: -462.898 where: short stacking energy: -202.089 Base-Backbone interact. energy: -0.968 local terms energy: -307.232653 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -76.425 flat angles C4'-P-C4' energy: -70.162 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -767.257720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.257720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057720 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -178.359 Base-Backbone interact. energy: -2.420 local terms energy: -259.150354 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -34.601 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -731.737023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.737023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.337023 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -190.483 Base-Backbone interact. energy: 0.143 local terms energy: -234.040391 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1413.079093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.079093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.279093 (E_RNA) where: Base-Base interactions energy: -873.460 where: short stacking energy: -377.886 Base-Backbone interact. energy: -1.288 local terms energy: -410.531408 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -114.724 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1364.982746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.982746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.782746 (E_RNA) where: Base-Base interactions energy: -864.363 where: short stacking energy: -375.797 Base-Backbone interact. energy: -0.430 local terms energy: -384.989053 where: bonds (distance) C4'-P energy: -74.440 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -106.716 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1370.735286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.735286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.935286 (E_RNA) where: Base-Base interactions energy: -880.759 where: short stacking energy: -369.217 Base-Backbone interact. energy: -2.329 local terms energy: -359.847285 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -83.445 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -98.656 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1228.210617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.210617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.210617 (E_RNA) where: Base-Base interactions energy: -747.290 where: short stacking energy: -339.824 Base-Backbone interact. energy: -0.957 local terms energy: -353.963901 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -59.690 tors. eta vs tors. theta energy: -95.870 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1198.825952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.825952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.625952 (E_RNA) where: Base-Base interactions energy: -747.060 where: short stacking energy: -315.548 Base-Backbone interact. energy: 1.460 local terms energy: -338.025871 where: bonds (distance) C4'-P energy: -67.922 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -89.423 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1068.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.199065 (E_RNA) where: Base-Base interactions energy: -632.680 where: short stacking energy: -253.225 Base-Backbone interact. energy: -0.500 local terms energy: -309.018844 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -68.800 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -939.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.090497 (E_RNA) where: Base-Base interactions energy: -533.767 where: short stacking energy: -244.292 Base-Backbone interact. energy: 0.535 local terms energy: -283.858339 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -873.964559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.964559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.964559 (E_RNA) where: Base-Base interactions energy: -484.034 where: short stacking energy: -222.378 Base-Backbone interact. energy: 0.752 local terms energy: -282.682425 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -739.949544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.949544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.349544 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -174.607 Base-Backbone interact. energy: 3.755 local terms energy: -251.374407 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -33.825 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -737.209103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.209103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.809104 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.043 local terms energy: -265.260268 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1427.594384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.594384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.394384 (E_RNA) where: Base-Base interactions energy: -889.497 where: short stacking energy: -404.604 Base-Backbone interact. energy: 0.610 local terms energy: -414.506923 where: bonds (distance) C4'-P energy: -78.789 bonds (distance) P-C4' energy: -76.965 flat angles C4'-P-C4' energy: -85.169 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -120.657 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1360.456068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.456068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.256068 (E_RNA) where: Base-Base interactions energy: -869.006 where: short stacking energy: -362.727 Base-Backbone interact. energy: -3.209 local terms energy: -373.040981 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -56.976 tors. eta vs tors. theta energy: -104.192 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1374.004524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.004524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.404524 (E_RNA) where: Base-Base interactions energy: -866.853 where: short stacking energy: -368.507 Base-Backbone interact. energy: -0.491 local terms energy: -377.060547 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -107.796 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1232.257567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.257567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.657567 (E_RNA) where: Base-Base interactions energy: -739.242 where: short stacking energy: -342.347 Base-Backbone interact. energy: -0.597 local terms energy: -371.818692 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -80.919 flat angles C4'-P-C4' energy: -76.739 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -93.690 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1199.201112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.601112 (E_RNA) where: Base-Base interactions energy: -746.789 where: short stacking energy: -329.270 Base-Backbone interact. energy: -1.206 local terms energy: -339.605887 where: bonds (distance) C4'-P energy: -62.853 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -88.894 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1095.572349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.572349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.572349 (E_RNA) where: Base-Base interactions energy: -660.525 where: short stacking energy: -280.064 Base-Backbone interact. energy: -1.207 local terms energy: -307.840881 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -65.952 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -954.149080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.149080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.149080 (E_RNA) where: Base-Base interactions energy: -533.650 where: short stacking energy: -217.951 Base-Backbone interact. energy: -1.551 local terms energy: -292.947878 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -840.060243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.060243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.460243 (E_RNA) where: Base-Base interactions energy: -469.496 where: short stacking energy: -213.367 Base-Backbone interact. energy: -1.320 local terms energy: -257.644559 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -40.486 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -727.017273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.017273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617273 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -173.187 Base-Backbone interact. energy: 0.378 local terms energy: -236.103573 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -733.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.810715 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -183.035 Base-Backbone interact. energy: -0.363 local terms energy: -223.545255 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1413.327178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.327178 (E_RNA) where: Base-Base interactions energy: -883.488 where: short stacking energy: -398.186 Base-Backbone interact. energy: -0.885 local terms energy: -402.954128 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -122.442 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1416.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.877955 (E_RNA) where: Base-Base interactions energy: -873.871 where: short stacking energy: -369.952 Base-Backbone interact. energy: -1.384 local terms energy: -413.622452 where: bonds (distance) C4'-P energy: -72.824 bonds (distance) P-C4' energy: -77.249 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1338.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.240406 (E_RNA) where: Base-Base interactions energy: -839.647 where: short stacking energy: -351.470 Base-Backbone interact. energy: 0.751 local terms energy: -384.344183 where: bonds (distance) C4'-P energy: -70.176 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -85.626 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -98.880 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1218.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.600287 (E_RNA) where: Base-Base interactions energy: -745.535 where: short stacking energy: -315.103 Base-Backbone interact. energy: -0.976 local terms energy: -358.088792 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -93.499 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1215.016163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.016163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.616163 (E_RNA) where: Base-Base interactions energy: -747.031 where: short stacking energy: -300.705 Base-Backbone interact. energy: -2.754 local terms energy: -342.831526 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -75.936 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1077.708672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.708672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.508672 (E_RNA) where: Base-Base interactions energy: -635.977 where: short stacking energy: -282.707 Base-Backbone interact. energy: -2.625 local terms energy: -314.907476 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -80.381 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -950.358897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.358897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.958897 (E_RNA) where: Base-Base interactions energy: -545.230 where: short stacking energy: -247.421 Base-Backbone interact. energy: 5.156 local terms energy: -287.884761 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -879.032896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.032896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.632896 (E_RNA) where: Base-Base interactions energy: -486.681 where: short stacking energy: -224.115 Base-Backbone interact. energy: -1.176 local terms energy: -277.776325 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -786.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.918252 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -198.352 Base-Backbone interact. energy: 3.798 local terms energy: -270.361667 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -729.494903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.494903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.694903 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -184.857 Base-Backbone interact. energy: 0.667 local terms energy: -239.210336 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1437.480707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.480707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.680707 (E_RNA) where: Base-Base interactions energy: -909.831 where: short stacking energy: -402.408 Base-Backbone interact. energy: -1.576 local terms energy: -398.272836 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -63.114 tors. eta vs tors. theta energy: -117.463 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1370.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.706815 (E_RNA) where: Base-Base interactions energy: -843.538 where: short stacking energy: -366.741 Base-Backbone interact. energy: 1.297 local terms energy: -400.465553 where: bonds (distance) C4'-P energy: -78.042 bonds (distance) P-C4' energy: -77.512 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -104.217 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1324.539292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.339292 (E_RNA) where: Base-Base interactions energy: -827.246 where: short stacking energy: -349.130 Base-Backbone interact. energy: -1.569 local terms energy: -380.524338 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -57.472 tors. eta vs tors. theta energy: -108.072 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1253.708646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.708646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.308646 (E_RNA) where: Base-Base interactions energy: -769.182 where: short stacking energy: -362.762 Base-Backbone interact. energy: 0.945 local terms energy: -372.072318 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -65.086 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -110.658 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1204.176919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.176919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.376919 (E_RNA) where: Base-Base interactions energy: -746.782 where: short stacking energy: -317.163 Base-Backbone interact. energy: 0.228 local terms energy: -338.823112 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1111.332701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.332701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.132701 (E_RNA) where: Base-Base interactions energy: -683.655 where: short stacking energy: -280.804 Base-Backbone interact. energy: 0.717 local terms energy: -304.194728 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -46.398 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -884.646651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.646651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.246651 (E_RNA) where: Base-Base interactions energy: -490.715 where: short stacking energy: -222.911 Base-Backbone interact. energy: -1.653 local terms energy: -278.878606 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -925.255197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.455197 (E_RNA) where: Base-Base interactions energy: -523.720 where: short stacking energy: -231.413 Base-Backbone interact. energy: 0.904 local terms energy: -283.638501 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -741.199991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.199991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.399991 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -176.284 Base-Backbone interact. energy: 1.197 local terms energy: -255.068562 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -728.399472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.399472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799472 (E_RNA) where: Base-Base interactions energy: -366.717 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.767 local terms energy: -249.315222 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -32.164 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1447.047273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.047273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.847273 (E_RNA) where: Base-Base interactions energy: -909.163 where: short stacking energy: -401.313 Base-Backbone interact. energy: -2.256 local terms energy: -411.428065 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -71.808 flat angles C4'-P-C4' energy: -92.689 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -115.101 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1402.903748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.903748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.103748 (E_RNA) where: Base-Base interactions energy: -881.727 where: short stacking energy: -391.757 Base-Backbone interact. energy: -1.037 local terms energy: -392.339864 where: bonds (distance) C4'-P energy: -74.816 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -116.978 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1336.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.662158 (E_RNA) where: Base-Base interactions energy: -829.910 where: short stacking energy: -351.043 Base-Backbone interact. energy: -0.998 local terms energy: -390.754025 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -78.119 flat angles C4'-P-C4' energy: -77.997 flat angles P-C4'-P energy: -63.245 tors. eta vs tors. theta energy: -103.403 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1212.088230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.088230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.088230 (E_RNA) where: Base-Base interactions energy: -741.196 where: short stacking energy: -334.269 Base-Backbone interact. energy: -0.807 local terms energy: -344.085403 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -64.239 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -89.438 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1197.142052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.142052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.942052 (E_RNA) where: Base-Base interactions energy: -739.083 where: short stacking energy: -319.704 Base-Backbone interact. energy: -0.078 local terms energy: -342.781699 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -83.024 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -85.186 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1152.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.594482 (E_RNA) where: Base-Base interactions energy: -694.075 where: short stacking energy: -285.487 Base-Backbone interact. energy: 5.768 local terms energy: -338.287376 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -70.205 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -889.732370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.732370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.332370 (E_RNA) where: Base-Base interactions energy: -479.367 where: short stacking energy: -227.380 Base-Backbone interact. energy: -1.759 local terms energy: -295.206129 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -946.252879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.252879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.052879 (E_RNA) where: Base-Base interactions energy: -526.001 where: short stacking energy: -222.997 Base-Backbone interact. energy: 0.065 local terms energy: -296.116239 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -747.472872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.472872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.072872 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -181.138 Base-Backbone interact. energy: -1.538 local terms energy: -240.140824 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -744.893526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.893526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.493526 (E_RNA) where: Base-Base interactions energy: -379.562 where: short stacking energy: -180.163 Base-Backbone interact. energy: 3.366 local terms energy: -255.297020 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1448.195453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.195453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.595453 (E_RNA) where: Base-Base interactions energy: -894.880 where: short stacking energy: -396.140 Base-Backbone interact. energy: -1.090 local terms energy: -422.625078 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -80.878 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -119.562 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1387.715463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.715463 (E_RNA) where: Base-Base interactions energy: -864.634 where: short stacking energy: -372.621 Base-Backbone interact. energy: 0.336 local terms energy: -397.417690 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -53.662 tors. eta vs tors. theta energy: -117.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1328.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.318070 (E_RNA) where: Base-Base interactions energy: -836.960 where: short stacking energy: -363.552 Base-Backbone interact. energy: -1.004 local terms energy: -377.354189 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -80.453 flat angles P-C4'-P energy: -54.547 tors. eta vs tors. theta energy: -105.054 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1225.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.542316 (E_RNA) where: Base-Base interactions energy: -751.832 where: short stacking energy: -327.360 Base-Backbone interact. energy: -0.976 local terms energy: -346.734151 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -63.031 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -98.476 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1230.438489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.438489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.838489 (E_RNA) where: Base-Base interactions energy: -776.577 where: short stacking energy: -342.240 Base-Backbone interact. energy: 0.135 local terms energy: -342.396601 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -95.880 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1116.400177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.400177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.800177 (E_RNA) where: Base-Base interactions energy: -699.926 where: short stacking energy: -287.483 Base-Backbone interact. energy: 4.965 local terms energy: -300.839674 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -857.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.921780 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -209.483 Base-Backbone interact. energy: 1.101 local terms energy: -289.149546 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -39.946 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -948.517330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.517330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.517330 (E_RNA) where: Base-Base interactions energy: -560.805 where: short stacking energy: -247.402 Base-Backbone interact. energy: -1.071 local terms energy: -260.641161 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -68.942 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -44.021 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -741.071950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.071950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.671950 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -171.861 Base-Backbone interact. energy: 3.821 local terms energy: -260.260659 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -29.705 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -746.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.249999 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -194.936 Base-Backbone interact. energy: 0.668 local terms energy: -249.457207 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -60.848 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -31.756 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1417.030568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.030568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.230568 (E_RNA) where: Base-Base interactions energy: -894.937 where: short stacking energy: -376.294 Base-Backbone interact. energy: -2.212 local terms energy: -392.081615 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -63.546 tors. eta vs tors. theta energy: -112.114 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1360.068609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.068609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.068609 (E_RNA) where: Base-Base interactions energy: -835.895 where: short stacking energy: -370.309 Base-Backbone interact. energy: -2.028 local terms energy: -396.145099 where: bonds (distance) C4'-P energy: -70.872 bonds (distance) P-C4' energy: -76.442 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -108.037 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1332.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.553360 (E_RNA) where: Base-Base interactions energy: -842.910 where: short stacking energy: -349.943 Base-Backbone interact. energy: -1.541 local terms energy: -376.102187 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -83.484 flat angles P-C4'-P energy: -53.181 tors. eta vs tors. theta energy: -100.621 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1230.112445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.112445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.512445 (E_RNA) where: Base-Base interactions energy: -749.685 where: short stacking energy: -325.301 Base-Backbone interact. energy: -1.041 local terms energy: -358.787018 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -99.841 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1200.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.237508 (E_RNA) where: Base-Base interactions energy: -746.490 where: short stacking energy: -334.339 Base-Backbone interact. energy: -0.818 local terms energy: -341.929306 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -76.501 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -95.720 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1110.324511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.324511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.324511 (E_RNA) where: Base-Base interactions energy: -666.549 where: short stacking energy: -287.810 Base-Backbone interact. energy: -0.320 local terms energy: -317.455095 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -63.793 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -886.641969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.641969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.241969 (E_RNA) where: Base-Base interactions energy: -498.594 where: short stacking energy: -235.040 Base-Backbone interact. energy: -0.600 local terms energy: -274.047980 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -934.064473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.064473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.264473 (E_RNA) where: Base-Base interactions energy: -534.997 where: short stacking energy: -217.622 Base-Backbone interact. energy: -0.462 local terms energy: -270.806005 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -740.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.494025 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -181.655 Base-Backbone interact. energy: -1.025 local terms energy: -260.614684 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -730.330230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.730230 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.108 local terms energy: -219.596213 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -30.684 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1422.698260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.698260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.898260 (E_RNA) where: Base-Base interactions energy: -897.632 where: short stacking energy: -385.329 Base-Backbone interact. energy: -0.916 local terms energy: -396.350272 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -74.868 flat angles C4'-P-C4' energy: -86.167 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -110.454 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: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1373.860638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.860638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.860638 (E_RNA) where: Base-Base interactions energy: -853.219 where: short stacking energy: -386.057 Base-Backbone interact. energy: -3.055 local terms energy: -391.586417 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -116.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1340.029318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.029318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.229318 (E_RNA) where: Base-Base interactions energy: -854.545 where: short stacking energy: -374.321 Base-Backbone interact. energy: -1.980 local terms energy: -373.704160 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -73.263 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -105.276 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1216.748503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.748503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.948503 (E_RNA) where: Base-Base interactions energy: -744.577 where: short stacking energy: -337.715 Base-Backbone interact. energy: 0.549 local terms energy: -344.920397 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -88.076 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1235.754536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.754536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.354536 (E_RNA) where: Base-Base interactions energy: -768.789 where: short stacking energy: -350.452 Base-Backbone interact. energy: 2.300 local terms energy: -355.866179 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -81.610 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -102.842 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1118.200214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.200214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.200214 (E_RNA) where: Base-Base interactions energy: -672.940 where: short stacking energy: -291.694 Base-Backbone interact. energy: -2.240 local terms energy: -317.020855 where: bonds (distance) C4'-P energy: -69.233 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -64.280 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: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -956.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.322678 (E_RNA) where: Base-Base interactions energy: -557.989 where: short stacking energy: -217.614 Base-Backbone interact. energy: -2.374 local terms energy: -275.960103 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -875.229389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.229389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.829389 (E_RNA) where: Base-Base interactions energy: -495.631 where: short stacking energy: -228.613 Base-Backbone interact. energy: -1.788 local terms energy: -264.410521 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -761.322478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.322478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.722478 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -176.193 Base-Backbone interact. energy: 1.900 local terms energy: -247.166333 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -70.585 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -738.438314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.438314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.638314 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -199.811 Base-Backbone interact. energy: -0.727 local terms energy: -216.826404 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1433.823843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.823843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.223843 (E_RNA) where: Base-Base interactions energy: -901.825 where: short stacking energy: -391.647 Base-Backbone interact. energy: -1.612 local terms energy: -409.786480 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -81.505 flat angles C4'-P-C4' energy: -82.745 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -118.793 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1372.081384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.081384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.281384 (E_RNA) where: Base-Base interactions energy: -859.505 where: short stacking energy: -377.263 Base-Backbone interact. energy: -2.305 local terms energy: -382.471604 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -75.699 flat angles C4'-P-C4' energy: -85.580 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1341.738571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.738571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.338571 (E_RNA) where: Base-Base interactions energy: -842.056 where: short stacking energy: -366.984 Base-Backbone interact. energy: -2.158 local terms energy: -384.124441 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -108.168 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1237.581054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.581054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.181054 (E_RNA) where: Base-Base interactions energy: -761.281 where: short stacking energy: -334.628 Base-Backbone interact. energy: -2.738 local terms energy: -360.162827 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -48.325 tors. eta vs tors. theta energy: -90.370 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1204.135082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.135082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.335082 (E_RNA) where: Base-Base interactions energy: -718.229 where: short stacking energy: -310.532 Base-Backbone interact. energy: -2.352 local terms energy: -355.754226 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -87.350 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1096.688604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.688604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.688604 (E_RNA) where: Base-Base interactions energy: -682.286 where: short stacking energy: -278.499 Base-Backbone interact. energy: 1.787 local terms energy: -290.189249 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -67.979 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -985.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.041507 (E_RNA) where: Base-Base interactions energy: -581.931 where: short stacking energy: -259.482 Base-Backbone interact. energy: -0.663 local terms energy: -276.447413 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -855.592153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.592153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.192153 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -211.011 Base-Backbone interact. energy: -2.114 local terms energy: -270.277260 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -78.667 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -763.233309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.233309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.433309 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -203.897 Base-Backbone interact. energy: -0.055 local terms energy: -261.502994 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -729.697806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.697806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497806 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -177.912 Base-Backbone interact. energy: -0.463 local terms energy: -248.171334 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -34.803 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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1427.155738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.155738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.155738 (E_RNA) where: Base-Base interactions energy: -894.762 where: short stacking energy: -391.637 Base-Backbone interact. energy: -2.309 local terms energy: -404.084347 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -58.384 tors. eta vs tors. theta energy: -118.106 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1382.092413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.092413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.092413 (E_RNA) where: Base-Base interactions energy: -851.256 where: short stacking energy: -373.262 Base-Backbone interact. energy: -1.990 local terms energy: -402.845941 where: bonds (distance) C4'-P energy: -74.757 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -83.990 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1355.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.214813 (E_RNA) where: Base-Base interactions energy: -850.158 where: short stacking energy: -349.934 Base-Backbone interact. energy: 1.023 local terms energy: -391.079698 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -89.822 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -108.902 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1240.471772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.471772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.271772 (E_RNA) where: Base-Base interactions energy: -767.984 where: short stacking energy: -346.505 Base-Backbone interact. energy: -0.681 local terms energy: -356.607161 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -78.852 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -101.302 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1208.363786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.363786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.563786 (E_RNA) where: Base-Base interactions energy: -746.961 where: short stacking energy: -330.314 Base-Backbone interact. energy: -2.263 local terms energy: -331.339903 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1101.423382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.423382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.223382 (E_RNA) where: Base-Base interactions energy: -657.159 where: short stacking energy: -261.511 Base-Backbone interact. energy: -2.727 local terms energy: -317.337291 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -73.224 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -64.279 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: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1008.243696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.443696 (E_RNA) where: Base-Base interactions energy: -597.978 where: short stacking energy: -244.939 Base-Backbone interact. energy: 4.089 local terms energy: -286.554741 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -860.607317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.607317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.207317 (E_RNA) where: Base-Base interactions energy: -470.943 where: short stacking energy: -204.812 Base-Backbone interact. energy: -1.771 local terms energy: -274.493881 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -744.599728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.599728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.799728 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -174.828 Base-Backbone interact. energy: -1.850 local terms energy: -255.535967 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -745.528609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.528609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.928609 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -177.620 Base-Backbone interact. energy: 0.781 local terms energy: -253.439491 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -33.075 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1442.758243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.758243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.758243 (E_RNA) where: Base-Base interactions energy: -912.291 where: short stacking energy: -404.538 Base-Backbone interact. energy: -0.945 local terms energy: -403.522695 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -115.228 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1363.562921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.562921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.162921 (E_RNA) where: Base-Base interactions energy: -851.107 where: short stacking energy: -373.824 Base-Backbone interact. energy: -0.832 local terms energy: -398.223718 where: bonds (distance) C4'-P energy: -76.485 bonds (distance) P-C4' energy: -74.139 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -109.477 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1326.567439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.567439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.367439 (E_RNA) where: Base-Base interactions energy: -820.348 where: short stacking energy: -341.858 Base-Backbone interact. energy: -0.497 local terms energy: -381.522415 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -74.762 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -108.674 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1227.081401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.081401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.481401 (E_RNA) where: Base-Base interactions energy: -746.967 where: short stacking energy: -312.243 Base-Backbone interact. energy: -0.036 local terms energy: -350.478248 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -86.900 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1239.385769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.385769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.985769 (E_RNA) where: Base-Base interactions energy: -751.747 where: short stacking energy: -340.800 Base-Backbone interact. energy: -0.024 local terms energy: -374.214845 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -97.207 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1161.456036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.656036 (E_RNA) where: Base-Base interactions energy: -701.782 where: short stacking energy: -283.328 Base-Backbone interact. energy: -0.321 local terms energy: -340.552569 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -74.432 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1011.469857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.469857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.669857 (E_RNA) where: Base-Base interactions energy: -585.495 where: short stacking energy: -219.467 Base-Backbone interact. energy: -4.065 local terms energy: -294.109927 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -71.207 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -865.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.929815 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -222.889 Base-Backbone interact. energy: 1.013 local terms energy: -282.525392 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -65.317 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -53.824 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -754.945176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.945176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745176 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -188.692 Base-Backbone interact. energy: -0.832 local terms energy: -234.372300 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -25.934 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -772.284296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.284296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.484296 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -201.252 Base-Backbone interact. energy: 4.020 local terms energy: -248.724979 where: bonds (distance) C4'-P energy: -70.070 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1444.324036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.324036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.524036 (E_RNA) where: Base-Base interactions energy: -907.021 where: short stacking energy: -398.074 Base-Backbone interact. energy: -2.035 local terms energy: -407.467786 where: bonds (distance) C4'-P energy: -76.785 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -82.275 flat angles P-C4'-P energy: -57.525 tors. eta vs tors. theta energy: -113.522 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1356.531914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.531914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.731914 (E_RNA) where: Base-Base interactions energy: -848.979 where: short stacking energy: -356.747 Base-Backbone interact. energy: -1.137 local terms energy: -396.616036 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -78.361 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -59.792 tors. eta vs tors. theta energy: -109.844 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1338.482873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.482873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.082873 (E_RNA) where: Base-Base interactions energy: -828.601 where: short stacking energy: -359.679 Base-Backbone interact. energy: -1.270 local terms energy: -386.211663 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -80.064 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -108.001 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1236.908272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.908272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.308272 (E_RNA) where: Base-Base interactions energy: -735.918 where: short stacking energy: -307.712 Base-Backbone interact. energy: 1.204 local terms energy: -372.593889 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -83.232 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -86.070 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1205.430230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.430230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.230230 (E_RNA) where: Base-Base interactions energy: -724.368 where: short stacking energy: -321.873 Base-Backbone interact. energy: -1.560 local terms energy: -364.302613 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -78.629 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -95.672 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1106.729813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.729813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.129813 (E_RNA) where: Base-Base interactions energy: -683.913 where: short stacking energy: -270.220 Base-Backbone interact. energy: -0.345 local terms energy: -301.871896 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1022.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.622519 (E_RNA) where: Base-Base interactions energy: -615.298 where: short stacking energy: -258.948 Base-Backbone interact. energy: -2.203 local terms energy: -281.122057 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -793.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.861722 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -204.701 Base-Backbone interact. energy: -1.833 local terms energy: -246.831341 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -36.985 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -754.387484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.987484 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -175.219 Base-Backbone interact. energy: 0.796 local terms energy: -255.743165 where: bonds (distance) C4'-P energy: -61.811 bonds (distance) P-C4' energy: -67.182 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -730.427569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.427569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.827569 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -193.547 Base-Backbone interact. energy: 1.161 local terms energy: -212.898130 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -24.040 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1441.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.891489 (E_RNA) where: Base-Base interactions energy: -910.743 where: short stacking energy: -396.788 Base-Backbone interact. energy: -0.723 local terms energy: -405.425205 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -115.856 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1388.019950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.019950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.619950 (E_RNA) where: Base-Base interactions energy: -868.603 where: short stacking energy: -387.044 Base-Backbone interact. energy: -2.618 local terms energy: -394.398446 where: bonds (distance) C4'-P energy: -74.668 bonds (distance) P-C4' energy: -74.338 flat angles C4'-P-C4' energy: -82.605 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -107.203 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1325.510456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.510456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.310456 (E_RNA) where: Base-Base interactions energy: -841.298 where: short stacking energy: -358.409 Base-Backbone interact. energy: 1.069 local terms energy: -370.081377 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -107.976 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1210.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.933623 (E_RNA) where: Base-Base interactions energy: -763.277 where: short stacking energy: -331.213 Base-Backbone interact. energy: 1.179 local terms energy: -340.835112 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -94.147 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1230.083268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.083268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.483268 (E_RNA) where: Base-Base interactions energy: -750.776 where: short stacking energy: -329.626 Base-Backbone interact. energy: 0.085 local terms energy: -349.792260 where: bonds (distance) C4'-P energy: -68.317 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -92.641 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1110.843721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.843721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.243721 (E_RNA) where: Base-Base interactions energy: -674.038 where: short stacking energy: -277.044 Base-Backbone interact. energy: -4.066 local terms energy: -303.139464 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -68.964 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -72.945 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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1010.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.661763 (E_RNA) where: Base-Base interactions energy: -591.583 where: short stacking energy: -249.988 Base-Backbone interact. energy: -0.636 local terms energy: -297.442499 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -784.899610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.899610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.099610 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -197.885 Base-Backbone interact. energy: 0.726 local terms energy: -257.405217 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -761.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.185187 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -191.491 Base-Backbone interact. energy: 1.641 local terms energy: -246.944013 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -734.484956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.484956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.284956 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -186.476 Base-Backbone interact. energy: -0.667 local terms energy: -223.560571 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -18.306 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1417.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.938963 (E_RNA) where: Base-Base interactions energy: -885.932 where: short stacking energy: -373.154 Base-Backbone interact. energy: 1.015 local terms energy: -403.022199 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -105.293 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1403.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.953488 (E_RNA) where: Base-Base interactions energy: -879.201 where: short stacking energy: -383.040 Base-Backbone interact. energy: -0.493 local terms energy: -403.259494 where: bonds (distance) C4'-P energy: -76.748 bonds (distance) P-C4' energy: -69.594 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -111.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1294.221685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.221685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.021685 (E_RNA) where: Base-Base interactions energy: -810.928 where: short stacking energy: -321.190 Base-Backbone interact. energy: -2.803 local terms energy: -365.290435 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -93.645 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1268.168126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.168126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.768126 (E_RNA) where: Base-Base interactions energy: -795.076 where: short stacking energy: -325.965 Base-Backbone interact. energy: -1.762 local terms energy: -357.929988 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -99.492 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1206.383929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.383929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.983929 (E_RNA) where: Base-Base interactions energy: -739.314 where: short stacking energy: -319.566 Base-Backbone interact. energy: -1.682 local terms energy: -342.987809 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -67.015 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1102.133656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.133656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.733656 (E_RNA) where: Base-Base interactions energy: -662.277 where: short stacking energy: -289.785 Base-Backbone interact. energy: -1.429 local terms energy: -316.028066 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -72.317 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -69.252 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: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -961.321063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.321063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.721063 (E_RNA) where: Base-Base interactions energy: -576.390 where: short stacking energy: -247.666 Base-Backbone interact. energy: 0.110 local terms energy: -264.441208 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -778.178463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.178463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.978463 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -180.983 Base-Backbone interact. energy: -1.948 local terms energy: -281.605817 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -35.989 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -767.421072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.421072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.021072 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -170.073 Base-Backbone interact. energy: -1.162 local terms energy: -269.587874 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -40.542 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -737.996750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.596750 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -190.128 Base-Backbone interact. energy: 0.418 local terms energy: -218.341864 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1421.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.497350 (E_RNA) where: Base-Base interactions energy: -900.318 where: short stacking energy: -390.565 Base-Backbone interact. energy: -1.654 local terms energy: -395.525053 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -51.383 tors. eta vs tors. theta energy: -114.939 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1402.671903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.671903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.871903 (E_RNA) where: Base-Base interactions energy: -860.949 where: short stacking energy: -375.572 Base-Backbone interact. energy: 0.633 local terms energy: -414.555919 where: bonds (distance) C4'-P energy: -78.876 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -86.996 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -114.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1294.187680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.187680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.587680 (E_RNA) where: Base-Base interactions energy: -808.303 where: short stacking energy: -342.278 Base-Backbone interact. energy: -2.075 local terms energy: -372.210083 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -64.458 tors. eta vs tors. theta energy: -96.974 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1259.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.150267 (E_RNA) where: Base-Base interactions energy: -779.959 where: short stacking energy: -348.304 Base-Backbone interact. energy: -0.595 local terms energy: -354.596605 where: bonds (distance) C4'-P energy: -71.672 bonds (distance) P-C4' energy: -70.382 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -98.675 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1239.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.051139 (E_RNA) where: Base-Base interactions energy: -795.967 where: short stacking energy: -340.172 Base-Backbone interact. energy: -0.951 local terms energy: -329.132778 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -96.546 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1103.959361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.959361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.559361 (E_RNA) where: Base-Base interactions energy: -690.589 where: short stacking energy: -252.519 Base-Backbone interact. energy: -0.674 local terms energy: -290.295997 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -50.671 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1017.186987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.186987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.986987 (E_RNA) where: Base-Base interactions energy: -583.905 where: short stacking energy: -258.796 Base-Backbone interact. energy: -1.184 local terms energy: -307.897801 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -799.558203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.358203 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -207.513 Base-Backbone interact. energy: -2.422 local terms energy: -257.725934 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -42.745 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -730.853465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.853465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.453465 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.986 local terms energy: -236.863423 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -23.049 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -728.392016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.392016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192016 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -185.259 Base-Backbone interact. energy: 1.730 local terms energy: -232.002153 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -21.046 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1439.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.533376 (E_RNA) where: Base-Base interactions energy: -896.574 where: short stacking energy: -390.114 Base-Backbone interact. energy: -0.786 local terms energy: -414.172918 where: bonds (distance) C4'-P energy: -79.916 bonds (distance) P-C4' energy: -77.684 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -117.758 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1396.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.609833 (E_RNA) where: Base-Base interactions energy: -867.670 where: short stacking energy: -389.916 Base-Backbone interact. energy: 1.447 local terms energy: -407.386770 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -86.966 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -109.294 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1307.682408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.682408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.082408 (E_RNA) where: Base-Base interactions energy: -829.714 where: short stacking energy: -349.107 Base-Backbone interact. energy: -1.443 local terms energy: -364.925244 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -75.551 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -106.539 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1223.033287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.033287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.233287 (E_RNA) where: Base-Base interactions energy: -757.609 where: short stacking energy: -320.136 Base-Backbone interact. energy: -1.918 local terms energy: -335.706311 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1223.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.510259 (E_RNA) where: Base-Base interactions energy: -762.641 where: short stacking energy: -317.779 Base-Backbone interact. energy: -0.402 local terms energy: -348.467414 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -88.787 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1092.611213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.611213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.211213 (E_RNA) where: Base-Base interactions energy: -695.696 where: short stacking energy: -267.074 Base-Backbone interact. energy: -1.895 local terms energy: -272.621048 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -75.401 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -55.233 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1039.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.122035 (E_RNA) where: Base-Base interactions energy: -594.049 where: short stacking energy: -250.399 Base-Backbone interact. energy: 0.682 local terms energy: -321.754840 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -772.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.489163 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -185.350 Base-Backbone interact. energy: -0.363 local terms energy: -269.384543 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -70.423 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -735.479576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.479576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279576 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -165.414 Base-Backbone interact. energy: 0.022 local terms energy: -252.718001 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -72.728 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -28.706 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -727.907195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.907195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507195 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -165.433 Base-Backbone interact. energy: 1.278 local terms energy: -234.429898 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1441.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.272437 (E_RNA) where: Base-Base interactions energy: -910.577 where: short stacking energy: -401.188 Base-Backbone interact. energy: -0.886 local terms energy: -400.809437 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -79.473 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -118.700 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1393.486410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.486410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.486410 (E_RNA) where: Base-Base interactions energy: -859.344 where: short stacking energy: -383.639 Base-Backbone interact. energy: -1.204 local terms energy: -406.938517 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -86.957 flat angles P-C4'-P energy: -60.566 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1332.906351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.906351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.306351 (E_RNA) where: Base-Base interactions energy: -852.165 where: short stacking energy: -356.449 Base-Backbone interact. energy: -1.080 local terms energy: -368.061517 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -110.045 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1265.027298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.027298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.627298 (E_RNA) where: Base-Base interactions energy: -772.818 where: short stacking energy: -342.438 Base-Backbone interact. energy: -1.978 local terms energy: -367.831131 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -75.568 flat angles C4'-P-C4' energy: -81.341 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -99.941 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1226.979009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.979009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.779009 (E_RNA) where: Base-Base interactions energy: -770.036 where: short stacking energy: -313.758 Base-Backbone interact. energy: -1.905 local terms energy: -339.837437 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -76.957 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1077.625980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.625980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.225980 (E_RNA) where: Base-Base interactions energy: -657.615 where: short stacking energy: -259.601 Base-Backbone interact. energy: -2.208 local terms energy: -295.403018 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -57.805 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1064.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.162130 (E_RNA) where: Base-Base interactions energy: -645.115 where: short stacking energy: -277.946 Base-Backbone interact. energy: 0.100 local terms energy: -295.147754 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -70.992 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -71.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -763.345318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.345318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.945318 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.871 local terms energy: -262.143613 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -741.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.596696 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -181.348 Base-Backbone interact. energy: 0.742 local terms energy: -253.462218 where: bonds (distance) C4'-P energy: -52.505 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -29.121 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -728.533349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.933349 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -166.867 Base-Backbone interact. energy: 1.415 local terms energy: -242.409346 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -71.216 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -21.842 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1434.709104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.709104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.109104 (E_RNA) where: Base-Base interactions energy: -899.477 where: short stacking energy: -387.815 Base-Backbone interact. energy: -1.722 local terms energy: -403.910022 where: bonds (distance) C4'-P energy: -72.141 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -79.428 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -115.095 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1379.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.540536 (E_RNA) where: Base-Base interactions energy: -850.838 where: short stacking energy: -373.568 Base-Backbone interact. energy: -2.043 local terms energy: -398.659977 where: bonds (distance) C4'-P energy: -76.258 bonds (distance) P-C4' energy: -74.025 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -107.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1329.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.652807 (E_RNA) where: Base-Base interactions energy: -828.940 where: short stacking energy: -370.348 Base-Backbone interact. energy: -0.593 local terms energy: -385.119225 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -107.213 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1253.918369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.918369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.918369 (E_RNA) where: Base-Base interactions energy: -780.851 where: short stacking energy: -331.504 Base-Backbone interact. energy: -1.819 local terms energy: -345.247882 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -72.273 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -98.458 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1210.647652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.647652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.247652 (E_RNA) where: Base-Base interactions energy: -758.646 where: short stacking energy: -300.752 Base-Backbone interact. energy: 1.898 local terms energy: -340.499125 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -81.673 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1112.733248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.533248 (E_RNA) where: Base-Base interactions energy: -689.369 where: short stacking energy: -284.402 Base-Backbone interact. energy: -1.864 local terms energy: -297.299364 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -69.653 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1059.195504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.195504 (E_RNA) where: Base-Base interactions energy: -629.076 where: short stacking energy: -260.384 Base-Backbone interact. energy: 1.247 local terms energy: -305.366600 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -782.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.732700 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.307 local terms energy: -267.318426 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -737.792118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.792118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.592118 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -163.554 Base-Backbone interact. energy: -1.112 local terms energy: -254.868050 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -41.328 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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -749.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510289 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -169.396 Base-Backbone interact. energy: -1.468 local terms energy: -250.924136 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -25.188 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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1423.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.374021 (E_RNA) where: Base-Base interactions energy: -906.600 where: short stacking energy: -383.748 Base-Backbone interact. energy: -2.951 local terms energy: -387.823348 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -108.861 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: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1387.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.670847 (E_RNA) where: Base-Base interactions energy: -870.042 where: short stacking energy: -381.093 Base-Backbone interact. energy: -1.887 local terms energy: -392.742800 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -111.965 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1329.627178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.627178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.227178 (E_RNA) where: Base-Base interactions energy: -820.548 where: short stacking energy: -353.234 Base-Backbone interact. energy: 0.590 local terms energy: -396.268538 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -107.054 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1235.533680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.533680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.333680 (E_RNA) where: Base-Base interactions energy: -774.780 where: short stacking energy: -334.919 Base-Backbone interact. energy: -2.596 local terms energy: -342.958477 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -85.329 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -89.672 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1214.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.554645 (E_RNA) where: Base-Base interactions energy: -766.884 where: short stacking energy: -317.569 Base-Backbone interact. energy: -1.013 local terms energy: -322.657276 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -88.994 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1097.232675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.232675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.432675 (E_RNA) where: Base-Base interactions energy: -654.329 where: short stacking energy: -282.039 Base-Backbone interact. energy: 0.955 local terms energy: -316.059211 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -58.627 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -74.479 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -975.365889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.965889 (E_RNA) where: Base-Base interactions energy: -563.260 where: short stacking energy: -245.443 Base-Backbone interact. energy: -1.433 local terms energy: -288.273348 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -794.717671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.717671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.317672 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -199.288 Base-Backbone interact. energy: -1.094 local terms energy: -255.579030 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -753.055251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.055251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.255251 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -184.445 Base-Backbone interact. energy: -2.112 local terms energy: -258.050674 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -713.368635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.368635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768635 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -181.208 Base-Backbone interact. energy: -0.368 local terms energy: -213.838015 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -33.579 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: 296 Temperature: 0.900000 Total energy: -1405.777252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.777252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.177252 (E_RNA) where: Base-Base interactions energy: -873.833 where: short stacking energy: -387.327 Base-Backbone interact. energy: -1.741 local terms energy: -400.603774 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -117.181 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1388.683609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.683609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.883609 (E_RNA) where: Base-Base interactions energy: -880.814 where: short stacking energy: -361.734 Base-Backbone interact. energy: 0.290 local terms energy: -380.359910 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -101.532 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1271.716197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.716197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.516197 (E_RNA) where: Base-Base interactions energy: -787.092 where: short stacking energy: -341.034 Base-Backbone interact. energy: -0.756 local terms energy: -368.668299 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -102.800 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1272.708001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.708001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.508001 (E_RNA) where: Base-Base interactions energy: -800.637 where: short stacking energy: -343.841 Base-Backbone interact. energy: -1.873 local terms energy: -354.998491 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -82.078 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -95.727 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1207.525132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.525132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.325132 (E_RNA) where: Base-Base interactions energy: -745.117 where: short stacking energy: -301.081 Base-Backbone interact. energy: 1.309 local terms energy: -339.517295 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -91.480 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1073.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.546790 (E_RNA) where: Base-Base interactions energy: -646.657 where: short stacking energy: -289.711 Base-Backbone interact. energy: -1.233 local terms energy: -303.656499 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -61.372 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: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -959.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.262422 (E_RNA) where: Base-Base interactions energy: -569.140 where: short stacking energy: -227.498 Base-Backbone interact. energy: 0.505 local terms energy: -268.626724 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -792.183235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.183235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.183235 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.358 local terms energy: -274.802058 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -771.785301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.785301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.985301 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -188.180 Base-Backbone interact. energy: 1.051 local terms energy: -231.675574 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -726.280287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.280287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.080287 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -197.126 Base-Backbone interact. energy: 9.780 local terms energy: -227.768705 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -28.564 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: 297 Temperature: 0.900000 Total energy: -1415.378588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.378588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.778588 (E_RNA) where: Base-Base interactions energy: -893.284 where: short stacking energy: -395.701 Base-Backbone interact. energy: -1.013 local terms energy: -391.481674 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -122.082 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: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1396.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.475702 (E_RNA) where: Base-Base interactions energy: -891.100 where: short stacking energy: -385.641 Base-Backbone interact. energy: -1.083 local terms energy: -382.292453 where: bonds (distance) C4'-P energy: -72.754 bonds (distance) P-C4' energy: -66.521 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1289.941732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.941732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.541732 (E_RNA) where: Base-Base interactions energy: -783.964 where: short stacking energy: -322.406 Base-Backbone interact. energy: -1.832 local terms energy: -390.746216 where: bonds (distance) C4'-P energy: -80.875 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -62.698 tors. eta vs tors. theta energy: -99.421 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1301.605923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.605923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.805923 (E_RNA) where: Base-Base interactions energy: -836.274 where: short stacking energy: -361.518 Base-Backbone interact. energy: -1.754 local terms energy: -353.777165 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -107.457 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1211.821024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.821024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.821024 (E_RNA) where: Base-Base interactions energy: -755.433 where: short stacking energy: -322.276 Base-Backbone interact. energy: 0.261 local terms energy: -330.649293 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -71.534 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -91.416 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: 297 Temperature: 1.150000 Total energy: -1097.004175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.004175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.404175 (E_RNA) where: Base-Base interactions energy: -645.424 where: short stacking energy: -267.700 Base-Backbone interact. energy: -1.106 local terms energy: -320.874110 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -77.373 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -75.213 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -968.949159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.949159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.149159 (E_RNA) where: Base-Base interactions energy: -551.741 where: short stacking energy: -222.202 Base-Backbone interact. energy: -1.953 local terms energy: -287.455757 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -795.208709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.208709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.408709 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -221.955 Base-Backbone interact. energy: 2.828 local terms energy: -256.483130 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -734.591136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.591136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.391136 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -175.082 Base-Backbone interact. energy: 1.796 local terms energy: -244.805195 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -25.655 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -743.153443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.153443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.553443 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.581 local terms energy: -255.228972 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -26.622 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1424.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.025100 (E_RNA) where: Base-Base interactions energy: -892.026 where: short stacking energy: -388.892 Base-Backbone interact. energy: -1.487 local terms energy: -403.511861 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -71.138 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -112.143 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1393.011042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.011042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.211042 (E_RNA) where: Base-Base interactions energy: -864.036 where: short stacking energy: -383.579 Base-Backbone interact. energy: 0.298 local terms energy: -401.472815 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -118.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1325.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.382394 (E_RNA) where: Base-Base interactions energy: -835.799 where: short stacking energy: -356.088 Base-Backbone interact. energy: -0.210 local terms energy: -374.373190 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -69.044 flat angles C4'-P-C4' energy: -86.078 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -107.807 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1263.359614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.359614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.159614 (E_RNA) where: Base-Base interactions energy: -772.808 where: short stacking energy: -335.031 Base-Backbone interact. energy: -0.119 local terms energy: -375.233144 where: bonds (distance) C4'-P energy: -63.292 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -106.389 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1205.330313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.330313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.530313 (E_RNA) where: Base-Base interactions energy: -738.732 where: short stacking energy: -308.727 Base-Backbone interact. energy: -2.594 local terms energy: -336.204519 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1101.575127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.575127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.975127 (E_RNA) where: Base-Base interactions energy: -657.243 where: short stacking energy: -274.342 Base-Backbone interact. energy: -2.944 local terms energy: -320.787871 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -67.835 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -962.081488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.081488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.481488 (E_RNA) where: Base-Base interactions energy: -560.132 where: short stacking energy: -226.370 Base-Backbone interact. energy: -2.862 local terms energy: -269.486857 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -801.616848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.616848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.416849 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.457 local terms energy: -254.075852 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -46.480 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -747.236977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.236977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.636977 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.865 local terms energy: -251.472845 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -737.964497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.964497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764497 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -179.605 Base-Backbone interact. energy: 0.789 local terms energy: -248.239415 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -24.194 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1426.573985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.773985 (E_RNA) where: Base-Base interactions energy: -884.994 where: short stacking energy: -387.916 Base-Backbone interact. energy: -0.786 local terms energy: -412.993894 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -118.410 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1394.720107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.720107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.920107 (E_RNA) where: Base-Base interactions energy: -874.055 where: short stacking energy: -378.257 Base-Backbone interact. energy: -2.033 local terms energy: -390.832740 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -75.220 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -58.071 tors. eta vs tors. theta energy: -114.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1321.284709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.084709 (E_RNA) where: Base-Base interactions energy: -831.739 where: short stacking energy: -359.694 Base-Backbone interact. energy: -0.648 local terms energy: -373.697744 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -69.145 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -106.096 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1236.227039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.227039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.827039 (E_RNA) where: Base-Base interactions energy: -769.375 where: short stacking energy: -342.684 Base-Backbone interact. energy: 1.721 local terms energy: -355.173166 where: bonds (distance) C4'-P energy: -70.769 bonds (distance) P-C4' energy: -72.014 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -95.256 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1191.114607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.114607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.314607 (E_RNA) where: Base-Base interactions energy: -725.660 where: short stacking energy: -299.083 Base-Backbone interact. energy: -1.937 local terms energy: -335.717498 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -81.308 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1077.529739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.529739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.729739 (E_RNA) where: Base-Base interactions energy: -624.978 where: short stacking energy: -253.877 Base-Backbone interact. energy: -0.091 local terms energy: -324.660133 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -72.903 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -975.712218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.712218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.312218 (E_RNA) where: Base-Base interactions energy: -543.608 where: short stacking energy: -227.682 Base-Backbone interact. energy: 0.619 local terms energy: -310.322930 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -774.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.282292 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -178.716 Base-Backbone interact. energy: -0.702 local terms energy: -267.107530 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -42.778 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -776.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.552447 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -206.552 Base-Backbone interact. energy: -0.127 local terms energy: -231.858046 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -733.640222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.640222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440222 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -170.613 Base-Backbone interact. energy: 0.572 local terms energy: -239.416779 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -20.760 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1434.903769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.903769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.103769 (E_RNA) where: Base-Base interactions energy: -899.485 where: short stacking energy: -384.255 Base-Backbone interact. energy: -3.082 local terms energy: -404.535912 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -90.057 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -113.115 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1400.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.188820 (E_RNA) where: Base-Base interactions energy: -876.921 where: short stacking energy: -396.227 Base-Backbone interact. energy: -0.422 local terms energy: -393.846255 where: bonds (distance) C4'-P energy: -65.657 bonds (distance) P-C4' energy: -73.513 flat angles C4'-P-C4' energy: -83.364 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -115.774 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1297.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.468789 (E_RNA) where: Base-Base interactions energy: -827.420 where: short stacking energy: -348.370 Base-Backbone interact. energy: -1.949 local terms energy: -353.100609 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -98.216 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1250.364001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.364001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.164001 (E_RNA) where: Base-Base interactions energy: -762.836 where: short stacking energy: -341.916 Base-Backbone interact. energy: -0.263 local terms energy: -372.065318 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -99.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1174.278489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.278489 (E_RNA) where: Base-Base interactions energy: -707.092 where: short stacking energy: -299.143 Base-Backbone interact. energy: -1.909 local terms energy: -339.277499 where: bonds (distance) C4'-P energy: -67.815 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -85.899 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: 300 Temperature: 1.150000 Total energy: -1096.842047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.842047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.842047 (E_RNA) where: Base-Base interactions energy: -638.531 where: short stacking energy: -264.985 Base-Backbone interact. energy: -1.179 local terms energy: -331.131756 where: bonds (distance) C4'-P energy: -64.679 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -72.086 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -76.932 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -951.441823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.441823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.641823 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -229.578 Base-Backbone interact. energy: 1.517 local terms energy: -272.972274 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -775.264968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.264968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.064968 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -195.055 Base-Backbone interact. energy: 0.002 local terms energy: -256.912468 where: bonds (distance) C4'-P energy: -62.867 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -68.720 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -32.099 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -727.331571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.331571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931571 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -169.683 Base-Backbone interact. energy: -1.444 local terms energy: -242.141744 where: bonds (distance) C4'-P energy: -57.305 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -29.295 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -719.880562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880562 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -173.729 Base-Backbone interact. energy: -1.333 local terms energy: -244.882876 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -20.309 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1425.043895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.043895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.443895 (E_RNA) where: Base-Base interactions energy: -907.638 where: short stacking energy: -380.320 Base-Backbone interact. energy: -1.629 local terms energy: -386.176182 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -108.757 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1370.921456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.921456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.921456 (E_RNA) where: Base-Base interactions energy: -845.315 where: short stacking energy: -358.356 Base-Backbone interact. energy: -1.426 local terms energy: -398.180799 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -108.465 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1302.504526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.504526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.104526 (E_RNA) where: Base-Base interactions energy: -820.972 where: short stacking energy: -350.660 Base-Backbone interact. energy: -0.298 local terms energy: -367.834520 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -110.976 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1257.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.050992 (E_RNA) where: Base-Base interactions energy: -756.054 where: short stacking energy: -349.781 Base-Backbone interact. energy: -0.161 local terms energy: -389.836322 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -84.398 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -109.113 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1186.717853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.717853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.917853 (E_RNA) where: Base-Base interactions energy: -745.478 where: short stacking energy: -292.801 Base-Backbone interact. energy: -1.340 local terms energy: -312.099959 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -79.230 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1108.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.291584 (E_RNA) where: Base-Base interactions energy: -661.488 where: short stacking energy: -277.115 Base-Backbone interact. energy: -2.471 local terms energy: -318.332550 where: bonds (distance) C4'-P energy: -71.128 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -72.694 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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -963.754923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.754923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.754923 (E_RNA) where: Base-Base interactions energy: -552.064 where: short stacking energy: -234.982 Base-Backbone interact. energy: 0.433 local terms energy: -286.124525 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -53.065 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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -744.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.304020 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.820 local terms energy: -251.683138 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -32.327 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -762.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.867851 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -174.333 Base-Backbone interact. energy: 2.433 local terms energy: -242.410927 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -37.724 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -743.213168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.213168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.813168 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -165.746 Base-Backbone interact. energy: 0.119 local terms energy: -250.882701 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1411.743191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.743191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.143191 (E_RNA) where: Base-Base interactions energy: -878.990 where: short stacking energy: -382.606 Base-Backbone interact. energy: -1.151 local terms energy: -402.002351 where: bonds (distance) C4'-P energy: -81.308 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -103.210 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1363.085322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.085322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.485322 (E_RNA) where: Base-Base interactions energy: -836.073 where: short stacking energy: -370.534 Base-Backbone interact. energy: -1.567 local terms energy: -395.845651 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -82.639 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -61.413 tors. eta vs tors. theta energy: -107.366 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1294.935870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.935870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.735870 (E_RNA) where: Base-Base interactions energy: -811.415 where: short stacking energy: -335.451 Base-Backbone interact. energy: -3.106 local terms energy: -365.214572 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -52.803 tors. eta vs tors. theta energy: -95.049 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1242.487803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.487803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.087803 (E_RNA) where: Base-Base interactions energy: -756.407 where: short stacking energy: -343.610 Base-Backbone interact. energy: -0.257 local terms energy: -372.423980 where: bonds (distance) C4'-P energy: -74.621 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -81.346 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -100.080 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1213.973295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.973295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.373295 (E_RNA) where: Base-Base interactions energy: -757.688 where: short stacking energy: -303.061 Base-Backbone interact. energy: -1.584 local terms energy: -325.101708 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1085.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.155393 (E_RNA) where: Base-Base interactions energy: -657.203 where: short stacking energy: -272.339 Base-Backbone interact. energy: -2.826 local terms energy: -303.126783 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -79.126 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -970.616520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.616520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.816520 (E_RNA) where: Base-Base interactions energy: -578.610 where: short stacking energy: -243.580 Base-Backbone interact. energy: -2.728 local terms energy: -261.478868 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -766.446499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.446499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.846499 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.826 local terms energy: -264.636662 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -35.697 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -763.235225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.235225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.435225 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -186.787 Base-Backbone interact. energy: 1.233 local terms energy: -263.782736 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -64.543 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -725.325061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.325061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125061 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.651 local terms energy: -219.380480 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -34.587 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1435.108056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.108056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.308056 (E_RNA) where: Base-Base interactions energy: -914.711 where: short stacking energy: -398.713 Base-Backbone interact. energy: -2.525 local terms energy: -390.071875 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -85.614 flat angles P-C4'-P energy: -60.422 tors. eta vs tors. theta energy: -119.688 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1376.077059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.077059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.277059 (E_RNA) where: Base-Base interactions energy: -852.507 where: short stacking energy: -369.841 Base-Backbone interact. energy: -1.110 local terms energy: -394.660214 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -74.842 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -115.681 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1324.284937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.284937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.084937 (E_RNA) where: Base-Base interactions energy: -823.876 where: short stacking energy: -359.028 Base-Backbone interact. energy: 0.809 local terms energy: -386.018596 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -58.771 tors. eta vs tors. theta energy: -107.492 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1273.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.259478 (E_RNA) where: Base-Base interactions energy: -785.125 where: short stacking energy: -350.627 Base-Backbone interact. energy: 1.577 local terms energy: -374.711373 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -85.805 flat angles P-C4'-P energy: -59.434 tors. eta vs tors. theta energy: -106.853 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1146.622836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.622836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.222836 (E_RNA) where: Base-Base interactions energy: -678.823 where: short stacking energy: -312.022 Base-Backbone interact. energy: -1.909 local terms energy: -343.491207 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -94.315 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1054.619017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.619017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.819017 (E_RNA) where: Base-Base interactions energy: -622.889 where: short stacking energy: -242.028 Base-Backbone interact. energy: -0.941 local terms energy: -302.989927 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -56.764 tors. eta vs tors. theta energy: -52.526 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1044.765286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.765286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.965286 (E_RNA) where: Base-Base interactions energy: -617.214 where: short stacking energy: -261.619 Base-Backbone interact. energy: -2.042 local terms energy: -297.708980 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -790.347657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.347657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.547657 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -193.679 Base-Backbone interact. energy: 0.335 local terms energy: -253.284567 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -760.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.593785 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -184.612 Base-Backbone interact. energy: 2.429 local terms energy: -244.738941 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -29.330 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -734.038434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.038434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.438434 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -177.032 Base-Backbone interact. energy: -2.341 local terms energy: -238.190607 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -27.556 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1416.075759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.075759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.275759 (E_RNA) where: Base-Base interactions energy: -888.629 where: short stacking energy: -381.920 Base-Backbone interact. energy: -2.954 local terms energy: -396.692453 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -78.759 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -114.550 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1383.436972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.436972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.436972 (E_RNA) where: Base-Base interactions energy: -847.979 where: short stacking energy: -364.125 Base-Backbone interact. energy: -0.510 local terms energy: -408.947754 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -76.003 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -67.373 tors. eta vs tors. theta energy: -112.483 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1345.867261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.867261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.667261 (E_RNA) where: Base-Base interactions energy: -834.996 where: short stacking energy: -358.494 Base-Backbone interact. energy: -1.852 local terms energy: -393.819880 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -80.974 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -109.248 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1270.578267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.578267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.178267 (E_RNA) where: Base-Base interactions energy: -793.606 where: short stacking energy: -345.897 Base-Backbone interact. energy: -0.346 local terms energy: -363.226558 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -70.346 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -99.874 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1190.344743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.344743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.544743 (E_RNA) where: Base-Base interactions energy: -729.398 where: short stacking energy: -319.317 Base-Backbone interact. energy: -1.636 local terms energy: -331.511036 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1089.881153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.881153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.481153 (E_RNA) where: Base-Base interactions energy: -651.592 where: short stacking energy: -277.670 Base-Backbone interact. energy: -2.024 local terms energy: -313.864601 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1048.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.454543 (E_RNA) where: Base-Base interactions energy: -604.756 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.027 local terms energy: -313.671072 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -77.587 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -767.604732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.604732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.404732 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -192.828 Base-Backbone interact. energy: 0.243 local terms energy: -274.238017 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -66.880 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -38.976 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -784.973836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.973836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.373836 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.459 local terms energy: -257.980537 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -78.013 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -35.668 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -745.510762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.510762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.910762 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.668 local terms energy: -248.103585 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -34.617 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1404.102546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.102546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.902546 (E_RNA) where: Base-Base interactions energy: -884.927 where: short stacking energy: -389.236 Base-Backbone interact. energy: -2.522 local terms energy: -392.453313 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -83.359 flat angles P-C4'-P energy: -67.091 tors. eta vs tors. theta energy: -109.162 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1375.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.218754 (E_RNA) where: Base-Base interactions energy: -853.608 where: short stacking energy: -374.462 Base-Backbone interact. energy: -1.984 local terms energy: -391.626222 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -74.587 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -115.746 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1350.750751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.750751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.350751 (E_RNA) where: Base-Base interactions energy: -863.811 where: short stacking energy: -355.132 Base-Backbone interact. energy: 3.201 local terms energy: -376.741534 where: bonds (distance) C4'-P energy: -61.597 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -102.688 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1278.678919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.678919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.878919 (E_RNA) where: Base-Base interactions energy: -799.413 where: short stacking energy: -349.683 Base-Backbone interact. energy: 0.896 local terms energy: -370.361571 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -76.523 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -107.207 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1196.392193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.392193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.392193 (E_RNA) where: Base-Base interactions energy: -727.810 where: short stacking energy: -301.658 Base-Backbone interact. energy: -1.251 local terms energy: -341.331569 where: bonds (distance) C4'-P energy: -64.261 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -85.703 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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1125.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.485655 (E_RNA) where: Base-Base interactions energy: -666.783 where: short stacking energy: -288.594 Base-Backbone interact. energy: -1.733 local terms energy: -335.970100 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1026.664801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.664801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.064801 (E_RNA) where: Base-Base interactions energy: -602.812 where: short stacking energy: -261.446 Base-Backbone interact. energy: -1.146 local terms energy: -293.106577 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -850.299092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.299092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.099092 (E_RNA) where: Base-Base interactions energy: -456.790 where: short stacking energy: -204.886 Base-Backbone interact. energy: -0.384 local terms energy: -277.925747 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -46.313 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -774.711516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.711516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.111516 (E_RNA) where: Base-Base interactions energy: -403.140 where: short stacking energy: -194.758 Base-Backbone interact. energy: -1.160 local terms energy: -258.811877 where: bonds (distance) C4'-P energy: -65.827 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -37.166 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -738.453867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.453867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.053867 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -187.260 Base-Backbone interact. energy: -1.287 local terms energy: -228.448039 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1404.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.375093 (E_RNA) where: Base-Base interactions energy: -867.812 where: short stacking energy: -397.470 Base-Backbone interact. energy: -0.457 local terms energy: -408.106114 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -59.473 tors. eta vs tors. theta energy: -122.286 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1406.378787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.378787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.578787 (E_RNA) where: Base-Base interactions energy: -892.809 where: short stacking energy: -398.492 Base-Backbone interact. energy: -0.731 local terms energy: -385.038994 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -65.178 tors. eta vs tors. theta energy: -110.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1345.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.265459 (E_RNA) where: Base-Base interactions energy: -848.871 where: short stacking energy: -365.416 Base-Backbone interact. energy: -0.482 local terms energy: -384.912240 where: bonds (distance) C4'-P energy: -70.090 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -101.971 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1245.498829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.498829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.098829 (E_RNA) where: Base-Base interactions energy: -771.324 where: short stacking energy: -339.245 Base-Backbone interact. energy: -0.394 local terms energy: -360.380986 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -106.376 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1208.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.257354 (E_RNA) where: Base-Base interactions energy: -733.454 where: short stacking energy: -331.192 Base-Backbone interact. energy: -0.659 local terms energy: -348.144421 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -93.325 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1106.793738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.793738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.793738 (E_RNA) where: Base-Base interactions energy: -664.249 where: short stacking energy: -276.271 Base-Backbone interact. energy: -1.213 local terms energy: -315.331627 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -77.334 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1055.044392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.044392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.044392 (E_RNA) where: Base-Base interactions energy: -622.414 where: short stacking energy: -271.918 Base-Backbone interact. energy: 0.350 local terms energy: -306.980628 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -57.477 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -788.430340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030340 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -200.015 Base-Backbone interact. energy: -1.618 local terms energy: -259.923533 where: bonds (distance) C4'-P energy: -64.218 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -764.580540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.580540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.180540 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -196.535 Base-Backbone interact. energy: -1.290 local terms energy: -241.842424 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -77.301 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -742.603444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.603444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.003444 (E_RNA) where: Base-Base interactions energy: -379.838 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.868 local terms energy: -250.297331 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -21.885 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: 307 Temperature: 0.900000 Total energy: -1426.599997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.599997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.799997 (E_RNA) where: Base-Base interactions energy: -889.206 where: short stacking energy: -396.933 Base-Backbone interact. energy: -0.732 local terms energy: -408.862151 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -118.351 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1389.519730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.519730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.919730 (E_RNA) where: Base-Base interactions energy: -858.187 where: short stacking energy: -367.018 Base-Backbone interact. energy: 0.035 local terms energy: -401.768237 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -116.595 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1339.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.367915 (E_RNA) where: Base-Base interactions energy: -847.935 where: short stacking energy: -362.983 Base-Backbone interact. energy: -0.106 local terms energy: -376.326647 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -113.160 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1262.780671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.780671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.180671 (E_RNA) where: Base-Base interactions energy: -787.199 where: short stacking energy: -336.687 Base-Backbone interact. energy: -0.621 local terms energy: -363.360350 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -102.918 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1208.458327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.458327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.458327 (E_RNA) where: Base-Base interactions energy: -766.528 where: short stacking energy: -308.988 Base-Backbone interact. energy: -1.034 local terms energy: -314.896435 where: bonds (distance) C4'-P energy: -63.491 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -68.911 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -79.412 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: 307 Temperature: 1.150000 Total energy: -1036.751492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.751492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.951492 (E_RNA) where: Base-Base interactions energy: -621.904 where: short stacking energy: -242.132 Base-Backbone interact. energy: -1.629 local terms energy: -285.418284 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -50.577 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1094.008165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.008165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.208165 (E_RNA) where: Base-Base interactions energy: -660.287 where: short stacking energy: -265.107 Base-Backbone interact. energy: -0.492 local terms energy: -305.428509 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -70.474 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -779.533490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.533490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.333490 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.904 local terms energy: -277.154240 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -34.974 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -749.066970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.066970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.666970 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.139 local terms energy: -244.610382 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -764.164737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.164737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.564737 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -189.128 Base-Backbone interact. energy: 1.196 local terms energy: -262.008926 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -27.089 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1403.659485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.659485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.059485 (E_RNA) where: Base-Base interactions energy: -872.871 where: short stacking energy: -383.477 Base-Backbone interact. energy: -0.943 local terms energy: -400.244811 where: bonds (distance) C4'-P energy: -78.861 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -85.265 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -107.292 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1383.009500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.009500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.209500 (E_RNA) where: Base-Base interactions energy: -857.012 where: short stacking energy: -383.671 Base-Backbone interact. energy: -2.046 local terms energy: -396.151874 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -58.059 tors. eta vs tors. theta energy: -109.966 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1320.751855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.751855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.551855 (E_RNA) where: Base-Base interactions energy: -839.753 where: short stacking energy: -351.283 Base-Backbone interact. energy: -1.208 local terms energy: -364.591340 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -103.084 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1258.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.460759 (E_RNA) where: Base-Base interactions energy: -769.665 where: short stacking energy: -354.625 Base-Backbone interact. energy: -1.018 local terms energy: -374.778012 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -74.726 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -106.145 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1223.974165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.174165 (E_RNA) where: Base-Base interactions energy: -769.134 where: short stacking energy: -306.919 Base-Backbone interact. energy: -0.326 local terms energy: -326.714073 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -71.163 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1086.827123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.827123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.227123 (E_RNA) where: Base-Base interactions energy: -659.457 where: short stacking energy: -280.378 Base-Backbone interact. energy: -1.326 local terms energy: -296.443295 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -69.068 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -57.240 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1033.963643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.963643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.963643 (E_RNA) where: Base-Base interactions energy: -621.156 where: short stacking energy: -243.538 Base-Backbone interact. energy: -1.971 local terms energy: -284.836568 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -68.675 flat angles C4'-P-C4' energy: -69.100 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -53.319 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: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -795.147427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.147427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.947427 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -214.541 Base-Backbone interact. energy: -0.671 local terms energy: -271.079179 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -756.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.147887 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -174.604 Base-Backbone interact. energy: 0.355 local terms energy: -269.602784 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -78.566 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -28.022 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -710.908496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.908496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708496 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -158.078 Base-Backbone interact. energy: -1.940 local terms energy: -233.760401 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -17.821 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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1434.451301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.451301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.651301 (E_RNA) where: Base-Base interactions energy: -885.790 where: short stacking energy: -390.704 Base-Backbone interact. energy: -2.540 local terms energy: -418.321172 where: bonds (distance) C4'-P energy: -78.388 bonds (distance) P-C4' energy: -77.507 flat angles C4'-P-C4' energy: -89.353 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -115.932 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1369.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.289110 (E_RNA) where: Base-Base interactions energy: -864.752 where: short stacking energy: -374.815 Base-Backbone interact. energy: 2.424 local terms energy: -380.961449 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -67.101 tors. eta vs tors. theta energy: -111.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1344.285769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.285769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.685769 (E_RNA) where: Base-Base interactions energy: -843.157 where: short stacking energy: -370.975 Base-Backbone interact. energy: -1.458 local terms energy: -388.069873 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -115.379 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1234.946053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.946053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.546053 (E_RNA) where: Base-Base interactions energy: -766.328 where: short stacking energy: -337.352 Base-Backbone interact. energy: 0.888 local terms energy: -347.105581 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -101.614 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1238.972714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.972714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.372714 (E_RNA) where: Base-Base interactions energy: -767.226 where: short stacking energy: -336.326 Base-Backbone interact. energy: 0.803 local terms energy: -360.949789 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -105.584 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1023.342473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.342473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.342473 (E_RNA) where: Base-Base interactions energy: -613.859 where: short stacking energy: -255.129 Base-Backbone interact. energy: -1.465 local terms energy: -282.017869 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -63.405 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1094.085356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.085356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.885356 (E_RNA) where: Base-Base interactions energy: -669.786 where: short stacking energy: -274.223 Base-Backbone interact. energy: 0.762 local terms energy: -300.861178 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -773.265446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.065446 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -179.742 Base-Backbone interact. energy: -3.462 local terms energy: -264.064473 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -68.246 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -32.502 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -742.030384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.030384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.230384 (E_RNA) where: Base-Base interactions energy: -384.908 where: short stacking energy: -186.201 Base-Backbone interact. energy: 4.234 local terms energy: -251.556290 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -738.666176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.066176 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -173.431 Base-Backbone interact. energy: 0.335 local terms energy: -241.869707 where: bonds (distance) C4'-P energy: -67.934 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -26.349 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1429.231624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.231624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.431624 (E_RNA) where: Base-Base interactions energy: -900.339 where: short stacking energy: -390.827 Base-Backbone interact. energy: -2.754 local terms energy: -398.338833 where: bonds (distance) C4'-P energy: -71.988 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -58.696 tors. eta vs tors. theta energy: -113.160 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1356.761729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.761729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.161729 (E_RNA) where: Base-Base interactions energy: -856.655 where: short stacking energy: -372.953 Base-Backbone interact. energy: -1.018 local terms energy: -378.488902 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -80.218 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -103.303 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1351.065923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.065923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.665923 (E_RNA) where: Base-Base interactions energy: -834.281 where: short stacking energy: -365.393 Base-Backbone interact. energy: -0.052 local terms energy: -403.333218 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -88.452 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -115.939 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1230.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.245737 (E_RNA) where: Base-Base interactions energy: -763.461 where: short stacking energy: -314.107 Base-Backbone interact. energy: 7.841 local terms energy: -350.626016 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -81.305 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -87.874 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1240.102915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.102915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.902915 (E_RNA) where: Base-Base interactions energy: -756.202 where: short stacking energy: -325.709 Base-Backbone interact. energy: 1.327 local terms energy: -370.027968 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -73.244 flat angles C4'-P-C4' energy: -78.307 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -98.273 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1010.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.917400 (E_RNA) where: Base-Base interactions energy: -571.997 where: short stacking energy: -237.524 Base-Backbone interact. energy: 2.289 local terms energy: -313.209790 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -70.844 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -64.642 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1064.549914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.549914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.549914 (E_RNA) where: Base-Base interactions energy: -643.928 where: short stacking energy: -267.197 Base-Backbone interact. energy: -0.460 local terms energy: -294.161940 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -68.041 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -786.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.247320 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -212.146 Base-Backbone interact. energy: 0.443 local terms energy: -251.554481 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -39.289 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -732.185253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.185253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.985253 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -167.567 Base-Backbone interact. energy: 1.995 local terms energy: -224.067181 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -724.767752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.767752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.567752 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -181.030 Base-Backbone interact. energy: -0.117 local terms energy: -246.561578 where: bonds (distance) C4'-P energy: -64.025 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -32.699 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1432.919356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.919356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.319356 (E_RNA) where: Base-Base interactions energy: -906.462 where: short stacking energy: -387.622 Base-Backbone interact. energy: -2.278 local terms energy: -394.579196 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -109.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1372.012878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.012878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.612878 (E_RNA) where: Base-Base interactions energy: -858.928 where: short stacking energy: -369.315 Base-Backbone interact. energy: -0.177 local terms energy: -399.507951 where: bonds (distance) C4'-P energy: -71.729 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -89.792 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -108.490 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1330.772566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.772566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.972566 (E_RNA) where: Base-Base interactions energy: -833.823 where: short stacking energy: -349.642 Base-Backbone interact. energy: -1.074 local terms energy: -368.075529 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -104.048 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1241.268604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.268604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.868604 (E_RNA) where: Base-Base interactions energy: -768.982 where: short stacking energy: -350.150 Base-Backbone interact. energy: 4.992 local terms energy: -363.878686 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -100.407 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1190.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.502156 (E_RNA) where: Base-Base interactions energy: -739.043 where: short stacking energy: -297.330 Base-Backbone interact. energy: 3.651 local terms energy: -333.109709 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1108.774564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.774564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.774564 (E_RNA) where: Base-Base interactions energy: -664.768 where: short stacking energy: -277.726 Base-Backbone interact. energy: 1.762 local terms energy: -319.768589 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -68.813 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -76.658 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -967.387984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.387984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.987984 (E_RNA) where: Base-Base interactions energy: -546.749 where: short stacking energy: -242.507 Base-Backbone interact. energy: 2.300 local terms energy: -300.538735 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -810.723195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.723195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923195 (E_RNA) where: Base-Base interactions energy: -449.650 where: short stacking energy: -195.983 Base-Backbone interact. energy: -2.579 local terms energy: -239.694373 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -728.931708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.931708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.731708 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -180.812 Base-Backbone interact. energy: 3.491 local terms energy: -249.688171 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -65.129 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -735.471349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.471349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.271349 (E_RNA) where: Base-Base interactions energy: -371.385 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.619 local terms energy: -248.267203 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -28.339 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1443.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.350888 (E_RNA) where: Base-Base interactions energy: -920.974 where: short stacking energy: -389.798 Base-Backbone interact. energy: -1.559 local terms energy: -391.817373 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -108.687 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1365.367878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.367878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.167878 (E_RNA) where: Base-Base interactions energy: -843.514 where: short stacking energy: -378.274 Base-Backbone interact. energy: -0.552 local terms energy: -406.101649 where: bonds (distance) C4'-P energy: -77.342 bonds (distance) P-C4' energy: -72.532 flat angles C4'-P-C4' energy: -84.538 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -117.954 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1342.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.670136 (E_RNA) where: Base-Base interactions energy: -834.635 where: short stacking energy: -369.934 Base-Backbone interact. energy: 0.382 local terms energy: -387.417383 where: bonds (distance) C4'-P energy: -72.638 bonds (distance) P-C4' energy: -65.800 flat angles C4'-P-C4' energy: -80.368 flat angles P-C4'-P energy: -54.193 tors. eta vs tors. theta energy: -114.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1248.462214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.462214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.262214 (E_RNA) where: Base-Base interactions energy: -778.673 where: short stacking energy: -354.509 Base-Backbone interact. energy: 1.172 local terms energy: -355.761178 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -102.786 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1209.071869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.071869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.471869 (E_RNA) where: Base-Base interactions energy: -741.201 where: short stacking energy: -323.360 Base-Backbone interact. energy: -0.674 local terms energy: -337.597380 where: bonds (distance) C4'-P energy: -70.720 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -88.723 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1130.420298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.420298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.620298 (E_RNA) where: Base-Base interactions energy: -671.535 where: short stacking energy: -280.714 Base-Backbone interact. energy: -1.736 local terms energy: -329.349729 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -61.821 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -78.443 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -964.515465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.515465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.115465 (E_RNA) where: Base-Base interactions energy: -564.565 where: short stacking energy: -245.391 Base-Backbone interact. energy: -1.286 local terms energy: -285.265372 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -817.241567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.241567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.441567 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -191.432 Base-Backbone interact. energy: -1.697 local terms energy: -260.504897 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -740.961530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.961530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.161530 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.603 local terms energy: -236.894683 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -742.273998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.273998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.073998 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -174.554 Base-Backbone interact. energy: -1.273 local terms energy: -231.271145 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -26.193 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1414.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.046662 (E_RNA) where: Base-Base interactions energy: -880.618 where: short stacking energy: -376.973 Base-Backbone interact. energy: -0.834 local terms energy: -405.593852 where: bonds (distance) C4'-P energy: -73.081 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -113.974 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1358.137387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.137387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.737387 (E_RNA) where: Base-Base interactions energy: -859.921 where: short stacking energy: -360.060 Base-Backbone interact. energy: -0.783 local terms energy: -384.033139 where: bonds (distance) C4'-P energy: -67.574 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -85.862 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -98.444 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1329.310301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.310301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.510301 (E_RNA) where: Base-Base interactions energy: -812.080 where: short stacking energy: -355.186 Base-Backbone interact. energy: -0.964 local terms energy: -388.467050 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -107.300 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1276.863817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.863817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.263817 (E_RNA) where: Base-Base interactions energy: -800.253 where: short stacking energy: -351.422 Base-Backbone interact. energy: 0.583 local terms energy: -356.594277 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -65.586 flat angles C4'-P-C4' energy: -80.121 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -91.434 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1199.718054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.718054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.318054 (E_RNA) where: Base-Base interactions energy: -728.958 where: short stacking energy: -320.162 Base-Backbone interact. energy: -1.576 local terms energy: -355.784232 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -93.450 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1115.290645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.290645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.090645 (E_RNA) where: Base-Base interactions energy: -675.323 where: short stacking energy: -289.269 Base-Backbone interact. energy: -1.045 local terms energy: -314.722746 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -64.929 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -984.282990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.282990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.882990 (E_RNA) where: Base-Base interactions energy: -573.305 where: short stacking energy: -246.493 Base-Backbone interact. energy: -3.258 local terms energy: -294.320182 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -68.764 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -861.950153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.950153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.150153 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -196.217 Base-Backbone interact. energy: -0.698 local terms energy: -251.670991 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -741.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.148280 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -167.077 Base-Backbone interact. energy: 1.137 local terms energy: -262.725722 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -23.528 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -730.593121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.593121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193121 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -185.752 Base-Backbone interact. energy: 1.100 local terms energy: -241.689597 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1416.098714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.098714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.498714 (E_RNA) where: Base-Base interactions energy: -886.320 where: short stacking energy: -387.004 Base-Backbone interact. energy: -1.331 local terms energy: -398.847604 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -114.760 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1368.758303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.558303 (E_RNA) where: Base-Base interactions energy: -860.818 where: short stacking energy: -393.632 Base-Backbone interact. energy: -0.248 local terms energy: -392.492827 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -113.409 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1325.668034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.668034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.668034 (E_RNA) where: Base-Base interactions energy: -826.387 where: short stacking energy: -353.104 Base-Backbone interact. energy: -1.954 local terms energy: -371.326378 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -84.485 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -105.439 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1276.860551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.860551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.060551 (E_RNA) where: Base-Base interactions energy: -791.342 where: short stacking energy: -339.396 Base-Backbone interact. energy: -1.018 local terms energy: -356.699984 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -103.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1191.937238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.937238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.337238 (E_RNA) where: Base-Base interactions energy: -732.431 where: short stacking energy: -319.723 Base-Backbone interact. energy: -0.666 local terms energy: -347.240609 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -99.047 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1131.155149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.155149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.555149 (E_RNA) where: Base-Base interactions energy: -676.617 where: short stacking energy: -294.476 Base-Backbone interact. energy: -1.587 local terms energy: -332.350952 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -974.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.962751 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -242.307 Base-Backbone interact. energy: -0.976 local terms energy: -285.453528 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -56.922 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -898.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.476105 (E_RNA) where: Base-Base interactions energy: -508.175 where: short stacking energy: -225.395 Base-Backbone interact. energy: -0.472 local terms energy: -267.828975 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -48.000 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -739.999274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399274 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -181.500 Base-Backbone interact. energy: -0.368 local terms energy: -246.709933 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -26.467 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -712.922820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122820 (E_RNA) where: Base-Base interactions energy: -381.405 where: short stacking energy: -177.662 Base-Backbone interact. energy: 1.204 local terms energy: -222.921080 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1395.544368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.544368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.344368 (E_RNA) where: Base-Base interactions energy: -876.296 where: short stacking energy: -383.857 Base-Backbone interact. energy: -0.987 local terms energy: -394.061486 where: bonds (distance) C4'-P energy: -71.028 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -104.007 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1365.809636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.809636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.609636 (E_RNA) where: Base-Base interactions energy: -865.560 where: short stacking energy: -375.694 Base-Backbone interact. energy: -0.406 local terms energy: -384.643877 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -78.935 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -109.840 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: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1311.868567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.868567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.668567 (E_RNA) where: Base-Base interactions energy: -802.223 where: short stacking energy: -342.602 Base-Backbone interact. energy: -2.151 local terms energy: -383.294558 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -84.342 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -106.215 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1262.927307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.927307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.727307 (E_RNA) where: Base-Base interactions energy: -774.120 where: short stacking energy: -340.135 Base-Backbone interact. energy: -2.012 local terms energy: -362.594958 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -99.023 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1212.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.354999 (E_RNA) where: Base-Base interactions energy: -754.797 where: short stacking energy: -311.066 Base-Backbone interact. energy: -0.565 local terms energy: -345.993240 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -71.352 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -92.036 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1111.647084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.647084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.247084 (E_RNA) where: Base-Base interactions energy: -676.109 where: short stacking energy: -287.257 Base-Backbone interact. energy: -0.659 local terms energy: -312.479244 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -961.923779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.923779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.123779 (E_RNA) where: Base-Base interactions energy: -563.791 where: short stacking energy: -258.415 Base-Backbone interact. energy: -1.015 local terms energy: -287.318606 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -70.142 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -903.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.095186 (E_RNA) where: Base-Base interactions energy: -520.240 where: short stacking energy: -231.665 Base-Backbone interact. energy: 2.135 local terms energy: -257.990102 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -741.481284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.481284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.681284 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -188.429 Base-Backbone interact. energy: -0.924 local terms energy: -243.359855 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -754.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.226067 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -175.816 Base-Backbone interact. energy: 0.611 local terms energy: -253.552739 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -32.601 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1407.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.519990 (E_RNA) where: Base-Base interactions energy: -862.106 where: short stacking energy: -376.670 Base-Backbone interact. energy: -0.277 local terms energy: -415.137134 where: bonds (distance) C4'-P energy: -83.729 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -114.267 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1366.962672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.962672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.562672 (E_RNA) where: Base-Base interactions energy: -856.237 where: short stacking energy: -380.151 Base-Backbone interact. energy: -1.707 local terms energy: -395.618787 where: bonds (distance) C4'-P energy: -76.949 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -58.714 tors. eta vs tors. theta energy: -111.709 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1306.378406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.378406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.578406 (E_RNA) where: Base-Base interactions energy: -814.254 where: short stacking energy: -344.249 Base-Backbone interact. energy: -1.217 local terms energy: -363.107772 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -96.008 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1265.704158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.704158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.904158 (E_RNA) where: Base-Base interactions energy: -773.159 where: short stacking energy: -329.144 Base-Backbone interact. energy: -2.514 local terms energy: -362.231317 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -99.518 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1209.719062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.719062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.719062 (E_RNA) where: Base-Base interactions energy: -758.573 where: short stacking energy: -332.356 Base-Backbone interact. energy: -0.592 local terms energy: -342.554020 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -56.871 tors. eta vs tors. theta energy: -98.698 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: 316 Temperature: 1.150000 Total energy: -1105.087254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.087254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.887254 (E_RNA) where: Base-Base interactions energy: -656.880 where: short stacking energy: -284.315 Base-Backbone interact. energy: -0.454 local terms energy: -323.553474 where: bonds (distance) C4'-P energy: -68.276 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -975.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.957253 (E_RNA) where: Base-Base interactions energy: -555.188 where: short stacking energy: -236.799 Base-Backbone interact. energy: -1.162 local terms energy: -307.607482 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -884.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.373924 (E_RNA) where: Base-Base interactions energy: -499.035 where: short stacking energy: -232.721 Base-Backbone interact. energy: -0.902 local terms energy: -262.437420 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -45.882 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: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -763.179998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.179998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.979998 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -186.858 Base-Backbone interact. energy: -0.505 local terms energy: -258.403798 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -717.192848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.192848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792848 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -173.327 Base-Backbone interact. energy: 2.158 local terms energy: -228.619904 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1395.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.523244 (E_RNA) where: Base-Base interactions energy: -868.150 where: short stacking energy: -382.146 Base-Backbone interact. energy: -1.117 local terms energy: -398.257027 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -111.669 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1340.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.611538 (E_RNA) where: Base-Base interactions energy: -844.420 where: short stacking energy: -354.078 Base-Backbone interact. energy: -1.931 local terms energy: -379.261359 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -112.532 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1299.726583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.326583 (E_RNA) where: Base-Base interactions energy: -785.886 where: short stacking energy: -347.743 Base-Backbone interact. energy: 0.693 local terms energy: -392.133224 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -73.562 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -59.349 tors. eta vs tors. theta energy: -106.316 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1272.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.745901 (E_RNA) where: Base-Base interactions energy: -797.279 where: short stacking energy: -342.532 Base-Backbone interact. energy: -0.450 local terms energy: -351.017078 where: bonds (distance) C4'-P energy: -71.883 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -49.427 tors. eta vs tors. theta energy: -92.470 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1195.915934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.915934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.515934 (E_RNA) where: Base-Base interactions energy: -700.447 where: short stacking energy: -313.175 Base-Backbone interact. energy: -0.724 local terms energy: -381.344574 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -61.176 tors. eta vs tors. theta energy: -98.672 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1124.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.693728 (E_RNA) where: Base-Base interactions energy: -669.564 where: short stacking energy: -287.089 Base-Backbone interact. energy: -3.298 local terms energy: -325.831175 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -82.609 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -78.715 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -976.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.725344 (E_RNA) where: Base-Base interactions energy: -569.239 where: short stacking energy: -251.948 Base-Backbone interact. energy: -0.055 local terms energy: -301.431646 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -68.218 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -72.127 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -809.710343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.710343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.110343 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -214.970 Base-Backbone interact. energy: -1.309 local terms energy: -280.922627 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -58.046 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -854.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.482170 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -200.203 Base-Backbone interact. energy: -2.347 local terms energy: -257.642741 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -731.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.474957 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.577 local terms energy: -241.592470 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1383.658744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.658744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.858744 (E_RNA) where: Base-Base interactions energy: -837.992 where: short stacking energy: -378.030 Base-Backbone interact. energy: -1.553 local terms energy: -416.313689 where: bonds (distance) C4'-P energy: -77.551 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -116.428 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1366.891386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.891386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.491386 (E_RNA) where: Base-Base interactions energy: -879.210 where: short stacking energy: -373.429 Base-Backbone interact. energy: -1.648 local terms energy: -372.633069 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -74.514 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -112.655 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1313.422883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.422883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.022883 (E_RNA) where: Base-Base interactions energy: -812.846 where: short stacking energy: -348.744 Base-Backbone interact. energy: -2.454 local terms energy: -375.722970 where: bonds (distance) C4'-P energy: -76.037 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -101.695 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1269.990632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.990632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.590632 (E_RNA) where: Base-Base interactions energy: -780.718 where: short stacking energy: -330.920 Base-Backbone interact. energy: -2.231 local terms energy: -364.642100 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -96.969 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1194.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.469517 (E_RNA) where: Base-Base interactions energy: -701.311 where: short stacking energy: -314.620 Base-Backbone interact. energy: -0.185 local terms energy: -379.972785 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -78.001 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -100.662 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1126.911784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.911784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.511784 (E_RNA) where: Base-Base interactions energy: -699.061 where: short stacking energy: -298.176 Base-Backbone interact. energy: 1.491 local terms energy: -306.941054 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -957.487832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.487832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.087832 (E_RNA) where: Base-Base interactions energy: -554.286 where: short stacking energy: -242.849 Base-Backbone interact. energy: -1.832 local terms energy: -287.970241 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -781.282260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.282260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882260 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -210.257 Base-Backbone interact. energy: 0.465 local terms energy: -245.018433 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -867.049964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.049964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.249964 (E_RNA) where: Base-Base interactions energy: -485.654 where: short stacking energy: -210.972 Base-Backbone interact. energy: 2.367 local terms energy: -264.962178 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -729.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835087 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -183.594 Base-Backbone interact. energy: -0.291 local terms energy: -248.921111 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -42.016 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1390.935644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.935644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.135644 (E_RNA) where: Base-Base interactions energy: -859.016 where: short stacking energy: -359.735 Base-Backbone interact. energy: -0.955 local terms energy: -403.164445 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -84.720 flat angles C4'-P-C4' energy: -88.677 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -110.460 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1347.007793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.007793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.407793 (E_RNA) where: Base-Base interactions energy: -857.256 where: short stacking energy: -362.453 Base-Backbone interact. energy: -2.507 local terms energy: -375.645366 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -57.503 tors. eta vs tors. theta energy: -107.317 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1298.249188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.249188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.449188 (E_RNA) where: Base-Base interactions energy: -791.854 where: short stacking energy: -353.412 Base-Backbone interact. energy: -1.020 local terms energy: -377.575235 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -81.003 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -97.867 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1264.153427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.153427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.353427 (E_RNA) where: Base-Base interactions energy: -780.983 where: short stacking energy: -327.818 Base-Backbone interact. energy: 0.447 local terms energy: -355.817750 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -95.095 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1162.708117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.708117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.508117 (E_RNA) where: Base-Base interactions energy: -673.923 where: short stacking energy: -302.005 Base-Backbone interact. energy: 0.183 local terms energy: -373.767657 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -78.275 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -87.559 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1131.086671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.086671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.486671 (E_RNA) where: Base-Base interactions energy: -675.985 where: short stacking energy: -286.084 Base-Backbone interact. energy: -1.326 local terms energy: -324.175931 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -931.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.341086 (E_RNA) where: Base-Base interactions energy: -528.693 where: short stacking energy: -235.134 Base-Backbone interact. energy: -0.211 local terms energy: -287.436622 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -51.847 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -920.777564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.777564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.177564 (E_RNA) where: Base-Base interactions energy: -535.620 where: short stacking energy: -230.896 Base-Backbone interact. energy: -1.995 local terms energy: -262.561880 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -46.446 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -753.022344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822344 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -189.122 Base-Backbone interact. energy: -1.240 local terms energy: -250.025071 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -742.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.780784 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -185.477 Base-Backbone interact. energy: -0.402 local terms energy: -231.876024 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -38.813 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1400.913179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.913179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.713179 (E_RNA) where: Base-Base interactions energy: -867.796 where: short stacking energy: -379.062 Base-Backbone interact. energy: -0.599 local terms energy: -408.318865 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -84.957 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -112.629 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1354.864118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.864118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.664118 (E_RNA) where: Base-Base interactions energy: -863.090 where: short stacking energy: -358.034 Base-Backbone interact. energy: -2.279 local terms energy: -374.295261 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -77.691 flat angles P-C4'-P energy: -49.299 tors. eta vs tors. theta energy: -103.087 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: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1312.483702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.483702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.083702 (E_RNA) where: Base-Base interactions energy: -819.955 where: short stacking energy: -375.920 Base-Backbone interact. energy: 0.824 local terms energy: -370.952096 where: bonds (distance) C4'-P energy: -66.196 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -107.801 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1262.908354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.908354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.708354 (E_RNA) where: Base-Base interactions energy: -782.704 where: short stacking energy: -320.370 Base-Backbone interact. energy: -1.497 local terms energy: -354.507053 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -74.829 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -95.313 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1186.293800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.293800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.493800 (E_RNA) where: Base-Base interactions energy: -711.766 where: short stacking energy: -331.834 Base-Backbone interact. energy: -0.797 local terms energy: -363.930843 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -99.122 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1117.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.735250 (E_RNA) where: Base-Base interactions energy: -661.166 where: short stacking energy: -284.519 Base-Backbone interact. energy: -2.102 local terms energy: -328.466919 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -75.231 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -968.769532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.769532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.169532 (E_RNA) where: Base-Base interactions energy: -573.444 where: short stacking energy: -247.417 Base-Backbone interact. energy: 1.239 local terms energy: -275.964670 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -909.849763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.849763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.049763 (E_RNA) where: Base-Base interactions energy: -524.460 where: short stacking energy: -216.894 Base-Backbone interact. energy: -2.593 local terms energy: -272.997180 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -749.389985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.189985 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.885 local terms energy: -252.068516 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -721.723214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.723214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.323214 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -175.275 Base-Backbone interact. energy: 4.111 local terms energy: -243.825471 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1390.504733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.504733 (E_RNA) where: Base-Base interactions energy: -862.303 where: short stacking energy: -380.333 Base-Backbone interact. energy: -0.750 local terms energy: -401.451528 where: bonds (distance) C4'-P energy: -80.416 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -112.091 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1345.004824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.004824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.604824 (E_RNA) where: Base-Base interactions energy: -832.073 where: short stacking energy: -351.026 Base-Backbone interact. energy: -2.376 local terms energy: -397.155449 where: bonds (distance) C4'-P energy: -74.410 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -87.785 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -105.485 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1335.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.327945 (E_RNA) where: Base-Base interactions energy: -828.755 where: short stacking energy: -376.611 Base-Backbone interact. energy: -2.530 local terms energy: -380.042973 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -80.480 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -109.977 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1265.008384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.008384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.208384 (E_RNA) where: Base-Base interactions energy: -772.698 where: short stacking energy: -349.932 Base-Backbone interact. energy: -2.124 local terms energy: -362.386050 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -104.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1174.656179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.656179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.456179 (E_RNA) where: Base-Base interactions energy: -707.235 where: short stacking energy: -314.440 Base-Backbone interact. energy: -0.536 local terms energy: -351.685652 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -78.640 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -97.202 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1129.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.572027 (E_RNA) where: Base-Base interactions energy: -682.730 where: short stacking energy: -298.982 Base-Backbone interact. energy: -5.349 local terms energy: -320.492426 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -988.010042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.010042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.410042 (E_RNA) where: Base-Base interactions energy: -580.254 where: short stacking energy: -245.233 Base-Backbone interact. energy: -0.545 local terms energy: -286.611296 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -951.666812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.666812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.866812 (E_RNA) where: Base-Base interactions energy: -569.998 where: short stacking energy: -234.586 Base-Backbone interact. energy: -2.349 local terms energy: -269.519210 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -753.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.605655 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -178.800 Base-Backbone interact. energy: 3.673 local terms energy: -264.655557 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -740.150230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.150230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.150230 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -168.166 Base-Backbone interact. energy: -1.497 local terms energy: -249.124873 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -32.724 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1404.925103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.925103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325103 (E_RNA) where: Base-Base interactions energy: -872.644 where: short stacking energy: -376.700 Base-Backbone interact. energy: -0.528 local terms energy: -402.152881 where: bonds (distance) C4'-P energy: -73.442 bonds (distance) P-C4' energy: -76.308 flat angles C4'-P-C4' energy: -82.157 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -111.198 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1363.292932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.292932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.092932 (E_RNA) where: Base-Base interactions energy: -854.058 where: short stacking energy: -370.751 Base-Backbone interact. energy: 0.474 local terms energy: -394.508815 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -115.295 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1330.663967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.663967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.663967 (E_RNA) where: Base-Base interactions energy: -798.796 where: short stacking energy: -325.828 Base-Backbone interact. energy: -0.707 local terms energy: -405.160814 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -61.477 tors. eta vs tors. theta energy: -112.950 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1276.970827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.970827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.970827 (E_RNA) where: Base-Base interactions energy: -791.744 where: short stacking energy: -350.883 Base-Backbone interact. energy: -1.176 local terms energy: -358.051019 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -93.788 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1165.665707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.465707 (E_RNA) where: Base-Base interactions energy: -698.865 where: short stacking energy: -320.284 Base-Backbone interact. energy: -1.416 local terms energy: -350.184258 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -83.475 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -89.153 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1121.174408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.174408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.174408 (E_RNA) where: Base-Base interactions energy: -667.356 where: short stacking energy: -281.837 Base-Backbone interact. energy: -1.035 local terms energy: -326.783298 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -64.482 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -75.761 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -965.580001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.580001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.380001 (E_RNA) where: Base-Base interactions energy: -552.032 where: short stacking energy: -250.155 Base-Backbone interact. energy: -0.079 local terms energy: -298.269214 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -58.774 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -983.760702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.760702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.760702 (E_RNA) where: Base-Base interactions energy: -583.293 where: short stacking energy: -250.759 Base-Backbone interact. energy: -1.967 local terms energy: -272.500757 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -69.097 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -753.196310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.196310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.596310 (E_RNA) where: Base-Base interactions energy: -389.697 where: short stacking energy: -172.762 Base-Backbone interact. energy: 1.575 local terms energy: -253.474511 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -734.410646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.410646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.810646 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -194.636 Base-Backbone interact. energy: -0.420 local terms energy: -241.964880 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -32.211 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1426.466299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.466299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.466299 (E_RNA) where: Base-Base interactions energy: -871.904 where: short stacking energy: -368.552 Base-Backbone interact. energy: -2.401 local terms energy: -426.161894 where: bonds (distance) C4'-P energy: -76.589 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -63.995 tors. eta vs tors. theta energy: -114.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1362.308285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.308285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.108285 (E_RNA) where: Base-Base interactions energy: -867.412 where: short stacking energy: -394.864 Base-Backbone interact. energy: -1.533 local terms energy: -378.163956 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -73.026 flat angles C4'-P-C4' energy: -76.510 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -112.305 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1332.495953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.495953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.495953 (E_RNA) where: Base-Base interactions energy: -820.635 where: short stacking energy: -364.893 Base-Backbone interact. energy: -3.623 local terms energy: -382.238115 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -107.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1267.541391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.541391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.341391 (E_RNA) where: Base-Base interactions energy: -758.551 where: short stacking energy: -325.071 Base-Backbone interact. energy: -1.712 local terms energy: -383.077951 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -74.648 flat angles C4'-P-C4' energy: -79.793 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -104.926 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1166.775666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.775666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.575666 (E_RNA) where: Base-Base interactions energy: -715.203 where: short stacking energy: -312.736 Base-Backbone interact. energy: -0.945 local terms energy: -335.427780 where: bonds (distance) C4'-P energy: -61.621 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -84.781 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -92.209 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1108.885997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.885997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.085997 (E_RNA) where: Base-Base interactions energy: -676.304 where: short stacking energy: -282.466 Base-Backbone interact. energy: 1.800 local terms energy: -306.581762 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -73.816 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -64.240 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -964.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.860801 (E_RNA) where: Base-Base interactions energy: -548.639 where: short stacking energy: -233.801 Base-Backbone interact. energy: -0.265 local terms energy: -301.957125 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1006.470632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.470632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.670632 (E_RNA) where: Base-Base interactions energy: -612.683 where: short stacking energy: -253.852 Base-Backbone interact. energy: -2.224 local terms energy: -263.763610 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -770.892659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.892659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.492659 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -181.043 Base-Backbone interact. energy: 1.242 local terms energy: -244.331149 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -718.024032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424032 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -166.427 Base-Backbone interact. energy: -2.067 local terms energy: -233.155128 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -21.607 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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1412.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.606739 (E_RNA) where: Base-Base interactions energy: -879.512 where: short stacking energy: -376.474 Base-Backbone interact. energy: -1.786 local terms energy: -403.309330 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -114.222 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1360.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.391352 (E_RNA) where: Base-Base interactions energy: -835.531 where: short stacking energy: -372.290 Base-Backbone interact. energy: -0.128 local terms energy: -409.731769 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -71.359 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -123.976 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1325.125510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.125510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.925510 (E_RNA) where: Base-Base interactions energy: -825.584 where: short stacking energy: -364.782 Base-Backbone interact. energy: -1.189 local terms energy: -374.152142 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -107.499 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1258.718025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.718025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.718025 (E_RNA) where: Base-Base interactions energy: -786.679 where: short stacking energy: -328.412 Base-Backbone interact. energy: -2.367 local terms energy: -343.672164 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -54.570 tors. eta vs tors. theta energy: -93.330 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1186.407939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.407939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.207939 (E_RNA) where: Base-Base interactions energy: -715.256 where: short stacking energy: -325.722 Base-Backbone interact. energy: -1.615 local terms energy: -354.336889 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -97.909 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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1099.176117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.176117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.176117 (E_RNA) where: Base-Base interactions energy: -675.537 where: short stacking energy: -278.257 Base-Backbone interact. energy: 4.454 local terms energy: -302.093697 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -72.946 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -73.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1026.577067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.577067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.377067 (E_RNA) where: Base-Base interactions energy: -597.179 where: short stacking energy: -268.774 Base-Backbone interact. energy: -0.365 local terms energy: -304.833531 where: bonds (distance) C4'-P energy: -61.728 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -916.928022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.928022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.128022 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -228.160 Base-Backbone interact. energy: 5.629 local terms energy: -290.836531 where: bonds (distance) C4'-P energy: -66.114 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -748.667341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.667341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.867341 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -187.826 Base-Backbone interact. energy: 0.828 local terms energy: -225.416698 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -727.062212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.062212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862212 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -177.673 Base-Backbone interact. energy: -1.639 local terms energy: -230.181891 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -28.066 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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1414.490476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.490476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.690476 (E_RNA) where: Base-Base interactions energy: -875.386 where: short stacking energy: -381.619 Base-Backbone interact. energy: -2.999 local terms energy: -408.306317 where: bonds (distance) C4'-P energy: -79.005 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -89.096 flat angles P-C4'-P energy: -58.052 tors. eta vs tors. theta energy: -118.364 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1348.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.440516 (E_RNA) where: Base-Base interactions energy: -841.965 where: short stacking energy: -370.190 Base-Backbone interact. energy: -1.805 local terms energy: -380.671153 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -57.570 tors. eta vs tors. theta energy: -111.502 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1301.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.053605 (E_RNA) where: Base-Base interactions energy: -807.065 where: short stacking energy: -353.001 Base-Backbone interact. energy: 1.441 local terms energy: -380.428945 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -53.435 tors. eta vs tors. theta energy: -113.560 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1306.135554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.135554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.335554 (E_RNA) where: Base-Base interactions energy: -827.907 where: short stacking energy: -327.330 Base-Backbone interact. energy: -1.882 local terms energy: -348.546199 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -93.053 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1163.431122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.431122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.031122 (E_RNA) where: Base-Base interactions energy: -707.745 where: short stacking energy: -311.143 Base-Backbone interact. energy: 0.350 local terms energy: -342.636260 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -51.873 tors. eta vs tors. theta energy: -79.760 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1105.004015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.004015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.604015 (E_RNA) where: Base-Base interactions energy: -679.844 where: short stacking energy: -285.250 Base-Backbone interact. energy: -1.220 local terms energy: -310.540229 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -67.614 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1041.021427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.021427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.821427 (E_RNA) where: Base-Base interactions energy: -619.616 where: short stacking energy: -255.601 Base-Backbone interact. energy: 1.366 local terms energy: -298.571911 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -887.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.863327 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -212.893 Base-Backbone interact. energy: -1.958 local terms energy: -274.926616 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -49.044 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -789.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.436910 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -212.464 Base-Backbone interact. energy: 2.372 local terms energy: -251.839844 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -45.742 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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -728.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597381 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -186.276 Base-Backbone interact. energy: 3.605 local terms energy: -235.133707 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1427.406224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.406224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.406224 (E_RNA) where: Base-Base interactions energy: -890.858 where: short stacking energy: -379.676 Base-Backbone interact. energy: -1.038 local terms energy: -409.510279 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -113.417 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1359.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.610122 (E_RNA) where: Base-Base interactions energy: -818.704 where: short stacking energy: -356.546 Base-Backbone interact. energy: -0.110 local terms energy: -410.796896 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -83.052 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -52.196 tors. eta vs tors. theta energy: -112.190 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1305.352327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.352327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.952327 (E_RNA) where: Base-Base interactions energy: -815.284 where: short stacking energy: -344.188 Base-Backbone interact. energy: -1.918 local terms energy: -374.750434 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -87.452 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -104.441 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1294.077101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.077101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.877101 (E_RNA) where: Base-Base interactions energy: -788.485 where: short stacking energy: -328.126 Base-Backbone interact. energy: -2.302 local terms energy: -379.089421 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -100.444 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1180.125345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.125345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.925345 (E_RNA) where: Base-Base interactions energy: -728.321 where: short stacking energy: -303.524 Base-Backbone interact. energy: 3.431 local terms energy: -340.035396 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -72.425 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -72.707 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1074.720757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.720757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.520757 (E_RNA) where: Base-Base interactions energy: -639.145 where: short stacking energy: -296.477 Base-Backbone interact. energy: -1.936 local terms energy: -309.440033 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1045.190962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.190962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.390962 (E_RNA) where: Base-Base interactions energy: -598.999 where: short stacking energy: -262.658 Base-Backbone interact. energy: -1.255 local terms energy: -317.137208 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -74.715 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -905.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.696420 (E_RNA) where: Base-Base interactions energy: -509.281 where: short stacking energy: -206.656 Base-Backbone interact. energy: -0.835 local terms energy: -281.580741 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -71.846 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -752.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492715 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -192.267 Base-Backbone interact. energy: -1.982 local terms energy: -242.615074 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -34.837 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -741.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.215834 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.535 local terms energy: -233.285409 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -13.011 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1401.190339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.190339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.390339 (E_RNA) where: Base-Base interactions energy: -868.485 where: short stacking energy: -369.188 Base-Backbone interact. energy: -1.855 local terms energy: -403.050318 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -79.725 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -61.846 tors. eta vs tors. theta energy: -100.573 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1365.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.286758 (E_RNA) where: Base-Base interactions energy: -848.376 where: short stacking energy: -362.775 Base-Backbone interact. energy: -1.104 local terms energy: -391.806934 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -80.469 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1339.684620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.684620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.484620 (E_RNA) where: Base-Base interactions energy: -834.094 where: short stacking energy: -350.580 Base-Backbone interact. energy: -1.427 local terms energy: -388.963111 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -112.071 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1254.891784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.891784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.491784 (E_RNA) where: Base-Base interactions energy: -758.847 where: short stacking energy: -326.320 Base-Backbone interact. energy: -1.162 local terms energy: -372.481986 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -93.334 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1209.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.002552 (E_RNA) where: Base-Base interactions energy: -743.364 where: short stacking energy: -337.674 Base-Backbone interact. energy: -0.432 local terms energy: -350.207313 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -97.968 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1093.368526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.368526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.968526 (E_RNA) where: Base-Base interactions energy: -667.731 where: short stacking energy: -279.164 Base-Backbone interact. energy: -0.198 local terms energy: -312.039341 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -70.733 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1068.167909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.167909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.967909 (E_RNA) where: Base-Base interactions energy: -658.054 where: short stacking energy: -290.016 Base-Backbone interact. energy: -0.114 local terms energy: -285.799809 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -74.841 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -922.118975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.118975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.518975 (E_RNA) where: Base-Base interactions energy: -526.350 where: short stacking energy: -227.288 Base-Backbone interact. energy: 0.678 local terms energy: -284.846756 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -70.257 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -795.628739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.628739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.228739 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -202.569 Base-Backbone interact. energy: -0.358 local terms energy: -256.393371 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -42.091 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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -745.189878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.589878 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.709 local terms energy: -257.819338 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -35.728 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1425.809604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.809604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.009604 (E_RNA) where: Base-Base interactions energy: -898.813 where: short stacking energy: -363.599 Base-Backbone interact. energy: -1.908 local terms energy: -397.288545 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -108.847 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1356.520769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.520769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.920769 (E_RNA) where: Base-Base interactions energy: -829.758 where: short stacking energy: -353.862 Base-Backbone interact. energy: -0.284 local terms energy: -396.879297 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -82.569 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -107.351 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1325.263095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.263095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.063095 (E_RNA) where: Base-Base interactions energy: -816.637 where: short stacking energy: -372.504 Base-Backbone interact. energy: -2.494 local terms energy: -390.932502 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -110.737 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1267.086673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.086673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.886673 (E_RNA) where: Base-Base interactions energy: -774.829 where: short stacking energy: -356.467 Base-Backbone interact. energy: -0.208 local terms energy: -367.849641 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -69.334 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -56.596 tors. eta vs tors. theta energy: -103.870 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1195.538147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.538147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.138147 (E_RNA) where: Base-Base interactions energy: -722.154 where: short stacking energy: -300.265 Base-Backbone interact. energy: -0.925 local terms energy: -359.059153 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -79.619 flat angles C4'-P-C4' energy: -73.309 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -76.172 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1087.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.706711 (E_RNA) where: Base-Base interactions energy: -654.449 where: short stacking energy: -281.871 Base-Backbone interact. energy: -1.378 local terms energy: -312.879795 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -66.963 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -992.602733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.602733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.802733 (E_RNA) where: Base-Base interactions energy: -579.853 where: short stacking energy: -239.544 Base-Backbone interact. energy: -2.463 local terms energy: -282.486741 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -53.976 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -912.669573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.669573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.069573 (E_RNA) where: Base-Base interactions energy: -538.583 where: short stacking energy: -220.899 Base-Backbone interact. energy: -1.887 local terms energy: -260.599169 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -45.972 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -746.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.839133 (E_RNA) where: Base-Base interactions energy: -384.242 where: short stacking energy: -184.055 Base-Backbone interact. energy: 5.146 local terms energy: -253.743004 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -733.511868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.511868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511868 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -180.882 Base-Backbone interact. energy: -1.565 local terms energy: -233.366518 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -24.321 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1400.206390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.206390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.206390 (E_RNA) where: Base-Base interactions energy: -883.480 where: short stacking energy: -388.344 Base-Backbone interact. energy: -2.319 local terms energy: -388.408079 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -82.850 flat angles P-C4'-P energy: -58.887 tors. eta vs tors. theta energy: -106.861 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1364.666413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.666413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.466413 (E_RNA) where: Base-Base interactions energy: -874.199 where: short stacking energy: -371.443 Base-Backbone interact. energy: -1.317 local terms energy: -364.951136 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -72.872 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -102.139 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1324.591833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.591833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.191833 (E_RNA) where: Base-Base interactions energy: -820.204 where: short stacking energy: -363.239 Base-Backbone interact. energy: -2.224 local terms energy: -388.763622 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -74.103 flat angles C4'-P-C4' energy: -80.491 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -114.016 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1238.901122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.901122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.501122 (E_RNA) where: Base-Base interactions energy: -750.056 where: short stacking energy: -334.927 Base-Backbone interact. energy: 0.230 local terms energy: -366.675263 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1211.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.373609 (E_RNA) where: Base-Base interactions energy: -742.817 where: short stacking energy: -336.153 Base-Backbone interact. energy: -0.983 local terms energy: -352.573414 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -96.832 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1070.319793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.319793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.719793 (E_RNA) where: Base-Base interactions energy: -652.026 where: short stacking energy: -267.317 Base-Backbone interact. energy: 1.584 local terms energy: -299.277123 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1037.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.858105 (E_RNA) where: Base-Base interactions energy: -617.420 where: short stacking energy: -245.687 Base-Backbone interact. energy: -0.912 local terms energy: -289.526248 where: bonds (distance) C4'-P energy: -67.144 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -934.528112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.528112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.328112 (E_RNA) where: Base-Base interactions energy: -553.696 where: short stacking energy: -232.917 Base-Backbone interact. energy: 0.633 local terms energy: -266.265005 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -34.937 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -745.861892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.861892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.461892 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -167.741 Base-Backbone interact. energy: -2.238 local terms energy: -254.092692 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -737.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.345437 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -168.170 Base-Backbone interact. energy: 1.118 local terms energy: -246.054896 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1398.796867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.796867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.796867 (E_RNA) where: Base-Base interactions energy: -865.442 where: short stacking energy: -354.348 Base-Backbone interact. energy: -2.911 local terms energy: -404.443719 where: bonds (distance) C4'-P energy: -83.940 bonds (distance) P-C4' energy: -79.892 flat angles C4'-P-C4' energy: -81.416 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -103.050 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1362.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.726475 (E_RNA) where: Base-Base interactions energy: -853.367 where: short stacking energy: -355.917 Base-Backbone interact. energy: -1.073 local terms energy: -384.287130 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -68.764 flat angles C4'-P-C4' energy: -78.207 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -102.026 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1325.296218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.296218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.696218 (E_RNA) where: Base-Base interactions energy: -811.462 where: short stacking energy: -366.226 Base-Backbone interact. energy: -1.910 local terms energy: -400.323818 where: bonds (distance) C4'-P energy: -71.650 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -82.722 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -115.757 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1248.669565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.669565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.269565 (E_RNA) where: Base-Base interactions energy: -760.137 where: short stacking energy: -342.141 Base-Backbone interact. energy: -2.225 local terms energy: -363.906961 where: bonds (distance) C4'-P energy: -66.045 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1174.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.570232 (E_RNA) where: Base-Base interactions energy: -707.948 where: short stacking energy: -327.369 Base-Backbone interact. energy: -0.135 local terms energy: -353.486994 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -68.979 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -94.244 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1046.701828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.701828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.901828 (E_RNA) where: Base-Base interactions energy: -630.966 where: short stacking energy: -265.743 Base-Backbone interact. energy: 1.706 local terms energy: -289.642550 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1023.854165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.854165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.054165 (E_RNA) where: Base-Base interactions energy: -570.960 where: short stacking energy: -245.035 Base-Backbone interact. energy: 0.284 local terms energy: -325.378464 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -66.435 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -73.833 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -877.741139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.741139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.141139 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -204.851 Base-Backbone interact. energy: 0.313 local terms energy: -292.907265 where: bonds (distance) C4'-P energy: -68.401 bonds (distance) P-C4' energy: -69.983 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -43.264 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -747.264574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.264574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.664574 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -180.368 Base-Backbone interact. energy: -1.272 local terms energy: -264.561161 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -740.068792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.068792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.668792 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -175.357 Base-Backbone interact. energy: 1.881 local terms energy: -251.845969 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1407.438691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.638691 (E_RNA) where: Base-Base interactions energy: -884.764 where: short stacking energy: -376.924 Base-Backbone interact. energy: -0.181 local terms energy: -394.694233 where: bonds (distance) C4'-P energy: -81.642 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -60.840 tors. eta vs tors. theta energy: -108.517 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1391.166221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.166221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.966221 (E_RNA) where: Base-Base interactions energy: -873.845 where: short stacking energy: -387.004 Base-Backbone interact. energy: -0.663 local terms energy: -392.457756 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -78.929 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1346.468109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.468109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.068109 (E_RNA) where: Base-Base interactions energy: -831.802 where: short stacking energy: -371.909 Base-Backbone interact. energy: -2.128 local terms energy: -399.138058 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -82.401 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -116.990 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1286.329170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.329170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.129170 (E_RNA) where: Base-Base interactions energy: -780.248 where: short stacking energy: -343.480 Base-Backbone interact. energy: -1.534 local terms energy: -380.347252 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -81.255 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -103.464 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1167.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.473003 (E_RNA) where: Base-Base interactions energy: -708.993 where: short stacking energy: -310.433 Base-Backbone interact. energy: -1.414 local terms energy: -347.066026 where: bonds (distance) C4'-P energy: -71.697 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -90.632 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1093.942681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.942681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.142681 (E_RNA) where: Base-Base interactions energy: -639.237 where: short stacking energy: -286.143 Base-Backbone interact. energy: 0.651 local terms energy: -327.557216 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -73.730 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -74.006 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1024.295026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.295026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.895026 (E_RNA) where: Base-Base interactions energy: -615.534 where: short stacking energy: -255.565 Base-Backbone interact. energy: -1.038 local terms energy: -285.322797 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -857.063173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.063173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.263173 (E_RNA) where: Base-Base interactions energy: -482.775 where: short stacking energy: -201.890 Base-Backbone interact. energy: -0.692 local terms energy: -263.795493 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -744.020042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.020042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.820042 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -176.437 Base-Backbone interact. energy: 1.067 local terms energy: -250.405953 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -735.120642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.120642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.520642 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -182.959 Base-Backbone interact. energy: -0.831 local terms energy: -248.545580 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -27.238 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: 332 Temperature: 0.900000 Total energy: -1423.873952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.873952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.473952 (E_RNA) where: Base-Base interactions energy: -892.715 where: short stacking energy: -391.315 Base-Backbone interact. energy: -2.052 local terms energy: -406.706785 where: bonds (distance) C4'-P energy: -71.730 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -67.493 tors. eta vs tors. theta energy: -113.688 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1374.517127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.517127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.717127 (E_RNA) where: Base-Base interactions energy: -868.473 where: short stacking energy: -366.686 Base-Backbone interact. energy: -1.897 local terms energy: -376.346922 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -73.087 flat angles C4'-P-C4' energy: -83.658 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -106.968 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1323.830337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.830337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.430337 (E_RNA) where: Base-Base interactions energy: -819.156 where: short stacking energy: -360.873 Base-Backbone interact. energy: -0.980 local terms energy: -390.293922 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -77.556 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -110.254 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1284.906381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.906381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.906381 (E_RNA) where: Base-Base interactions energy: -801.452 where: short stacking energy: -371.233 Base-Backbone interact. energy: -1.167 local terms energy: -356.286802 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -99.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1189.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.469543 (E_RNA) where: Base-Base interactions energy: -732.090 where: short stacking energy: -320.893 Base-Backbone interact. energy: -1.559 local terms energy: -351.821168 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -102.017 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1087.636938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.636938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.436938 (E_RNA) where: Base-Base interactions energy: -638.133 where: short stacking energy: -281.819 Base-Backbone interact. energy: -1.190 local terms energy: -324.113928 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -75.355 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -83.693 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1018.124881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.124881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.124881 (E_RNA) where: Base-Base interactions energy: -611.427 where: short stacking energy: -253.259 Base-Backbone interact. energy: 0.156 local terms energy: -280.853849 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -66.427 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -916.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.971937 (E_RNA) where: Base-Base interactions energy: -521.657 where: short stacking energy: -205.539 Base-Backbone interact. energy: -1.545 local terms energy: -277.769576 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -68.253 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -41.405 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -747.517910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.517910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.117910 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -198.739 Base-Backbone interact. energy: 0.099 local terms energy: -237.149183 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -29.794 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -723.375771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.375771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.575771 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -182.061 Base-Backbone interact. energy: -1.244 local terms energy: -224.412020 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1408.023552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.023552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.623552 (E_RNA) where: Base-Base interactions energy: -888.560 where: short stacking energy: -379.694 Base-Backbone interact. energy: 1.752 local terms energy: -398.815380 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -86.183 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -109.351 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: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1378.153820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.953820 (E_RNA) where: Base-Base interactions energy: -858.827 where: short stacking energy: -393.444 Base-Backbone interact. energy: -1.017 local terms energy: -394.109614 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1327.920593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.920593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.520593 (E_RNA) where: Base-Base interactions energy: -828.720 where: short stacking energy: -381.376 Base-Backbone interact. energy: -0.954 local terms energy: -384.845701 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -72.742 flat angles C4'-P-C4' energy: -81.887 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -114.795 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1257.773885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.773885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.173885 (E_RNA) where: Base-Base interactions energy: -764.060 where: short stacking energy: -348.658 Base-Backbone interact. energy: -0.704 local terms energy: -381.410018 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -58.686 tors. eta vs tors. theta energy: -111.377 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1228.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.238892 (E_RNA) where: Base-Base interactions energy: -748.521 where: short stacking energy: -317.719 Base-Backbone interact. energy: -1.733 local terms energy: -355.984542 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -77.257 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1043.033927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.033927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.633927 (E_RNA) where: Base-Base interactions energy: -612.073 where: short stacking energy: -266.963 Base-Backbone interact. energy: 7.382 local terms energy: -315.943517 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1057.953834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.953834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.553834 (E_RNA) where: Base-Base interactions energy: -627.721 where: short stacking energy: -281.105 Base-Backbone interact. energy: -2.157 local terms energy: -305.676296 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -72.893 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -839.926654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.926654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.526654 (E_RNA) where: Base-Base interactions energy: -459.940 where: short stacking energy: -210.864 Base-Backbone interact. energy: 0.125 local terms energy: -266.711764 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -751.781808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.781808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.581808 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -180.646 Base-Backbone interact. energy: -2.859 local terms energy: -254.479895 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -64.467 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -24.305 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -764.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.934314 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -195.380 Base-Backbone interact. energy: 1.758 local terms energy: -258.859110 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -39.172 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: 334 Temperature: 0.900000 Total energy: -1416.672343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.672343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.272343 (E_RNA) where: Base-Base interactions energy: -883.459 where: short stacking energy: -383.942 Base-Backbone interact. energy: -0.847 local terms energy: -409.966156 where: bonds (distance) C4'-P energy: -76.368 bonds (distance) P-C4' energy: -77.354 flat angles C4'-P-C4' energy: -87.913 flat angles P-C4'-P energy: -57.979 tors. eta vs tors. theta energy: -110.352 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1364.440950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.440950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.840950 (E_RNA) where: Base-Base interactions energy: -867.640 where: short stacking energy: -373.368 Base-Backbone interact. energy: -0.731 local terms energy: -366.470280 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -108.382 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1331.895381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.895381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.295381 (E_RNA) where: Base-Base interactions energy: -828.245 where: short stacking energy: -380.489 Base-Backbone interact. energy: -2.621 local terms energy: -389.429340 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -115.968 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1233.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.166427 (E_RNA) where: Base-Base interactions energy: -749.206 where: short stacking energy: -344.471 Base-Backbone interact. energy: -1.468 local terms energy: -371.492564 where: bonds (distance) C4'-P energy: -70.107 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -105.508 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: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1200.978746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.978746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.778746 (E_RNA) where: Base-Base interactions energy: -726.229 where: short stacking energy: -293.620 Base-Backbone interact. energy: -2.487 local terms energy: -348.062810 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1054.752153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.752153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.552153 (E_RNA) where: Base-Base interactions energy: -626.845 where: short stacking energy: -258.060 Base-Backbone interact. energy: 2.920 local terms energy: -306.627306 where: bonds (distance) C4'-P energy: -77.240 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1014.770829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.770829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.970829 (E_RNA) where: Base-Base interactions energy: -601.764 where: short stacking energy: -244.714 Base-Backbone interact. energy: -2.542 local terms energy: -282.665363 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -78.503 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -66.575 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -858.133297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.133297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.533297 (E_RNA) where: Base-Base interactions energy: -456.958 where: short stacking energy: -210.336 Base-Backbone interact. energy: 1.363 local terms energy: -290.938579 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -66.368 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -40.386 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -728.311675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.311675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.711675 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -189.253 Base-Backbone interact. energy: 2.601 local terms energy: -227.527924 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -64.173 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -703.153900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.153900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553900 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -170.624 Base-Backbone interact. energy: 1.890 local terms energy: -216.620937 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -21.769 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: 335 Temperature: 0.900000 Total energy: -1421.376682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.376682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.376682 (E_RNA) where: Base-Base interactions energy: -899.293 where: short stacking energy: -392.414 Base-Backbone interact. energy: -0.462 local terms energy: -395.621992 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -89.754 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -117.682 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1343.442660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.042660 (E_RNA) where: Base-Base interactions energy: -831.701 where: short stacking energy: -378.304 Base-Backbone interact. energy: -1.186 local terms energy: -397.155230 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -79.551 flat angles C4'-P-C4' energy: -86.700 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -108.373 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1352.071823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.071823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.271823 (E_RNA) where: Base-Base interactions energy: -841.310 where: short stacking energy: -362.620 Base-Backbone interact. energy: 1.694 local terms energy: -384.655927 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -88.957 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -104.230 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1222.119746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.519746 (E_RNA) where: Base-Base interactions energy: -759.479 where: short stacking energy: -324.140 Base-Backbone interact. energy: -1.610 local terms energy: -349.431688 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -73.524 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -101.328 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1208.361052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.561052 (E_RNA) where: Base-Base interactions energy: -756.646 where: short stacking energy: -322.590 Base-Backbone interact. energy: 0.118 local terms energy: -324.032802 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -88.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1062.128573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.128573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.328573 (E_RNA) where: Base-Base interactions energy: -629.455 where: short stacking energy: -268.572 Base-Backbone interact. energy: -0.329 local terms energy: -304.544451 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -70.962 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1044.123722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.123722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.723722 (E_RNA) where: Base-Base interactions energy: -612.154 where: short stacking energy: -251.894 Base-Backbone interact. energy: -1.207 local terms energy: -308.362817 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -871.518711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.518711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.718711 (E_RNA) where: Base-Base interactions energy: -490.843 where: short stacking energy: -241.653 Base-Backbone interact. energy: -0.846 local terms energy: -270.029574 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -738.361868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.761868 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.046 local terms energy: -250.755473 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -742.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.748315 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -196.487 Base-Backbone interact. energy: -0.053 local terms energy: -248.016577 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -44.884 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: 336 Temperature: 0.900000 Total energy: -1408.771855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.771855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.771855 (E_RNA) where: Base-Base interactions energy: -899.118 where: short stacking energy: -399.250 Base-Backbone interact. energy: -0.540 local terms energy: -383.113626 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -88.552 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -109.060 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1338.077904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.077904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.877904 (E_RNA) where: Base-Base interactions energy: -836.926 where: short stacking energy: -371.087 Base-Backbone interact. energy: -1.323 local terms energy: -384.628732 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -72.490 flat angles C4'-P-C4' energy: -80.086 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -109.955 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1334.979502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.979502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.779502 (E_RNA) where: Base-Base interactions energy: -820.097 where: short stacking energy: -354.341 Base-Backbone interact. energy: -2.093 local terms energy: -388.588852 where: bonds (distance) C4'-P energy: -71.889 bonds (distance) P-C4' energy: -71.617 flat angles C4'-P-C4' energy: -83.177 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -105.137 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1228.925037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.925037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.125037 (E_RNA) where: Base-Base interactions energy: -734.383 where: short stacking energy: -344.712 Base-Backbone interact. energy: -0.302 local terms energy: -384.439759 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -86.007 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -108.005 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1212.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.938961 (E_RNA) where: Base-Base interactions energy: -736.019 where: short stacking energy: -302.351 Base-Backbone interact. energy: -2.116 local terms energy: -353.803311 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -86.157 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1057.711843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.711843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.111843 (E_RNA) where: Base-Base interactions energy: -606.098 where: short stacking energy: -280.293 Base-Backbone interact. energy: -0.514 local terms energy: -321.499767 where: bonds (distance) C4'-P energy: -75.314 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1046.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.708217 (E_RNA) where: Base-Base interactions energy: -618.406 where: short stacking energy: -262.473 Base-Backbone interact. energy: -0.721 local terms energy: -299.581025 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -59.591 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -866.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.111825 (E_RNA) where: Base-Base interactions energy: -495.869 where: short stacking energy: -219.967 Base-Backbone interact. energy: -1.295 local terms energy: -257.947782 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -744.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.752674 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -188.856 Base-Backbone interact. energy: -0.035 local terms energy: -249.440640 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -724.820024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.820024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420024 (E_RNA) where: Base-Base interactions energy: -367.605 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.296 local terms energy: -243.518861 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1405.263718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.263718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.063718 (E_RNA) where: Base-Base interactions energy: -896.466 where: short stacking energy: -388.795 Base-Backbone interact. energy: -2.217 local terms energy: -382.381212 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -114.828 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1350.193566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.193566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.993566 (E_RNA) where: Base-Base interactions energy: -861.174 where: short stacking energy: -387.709 Base-Backbone interact. energy: 1.344 local terms energy: -375.163937 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -56.827 tors. eta vs tors. theta energy: -104.235 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1305.748214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.748214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.748214 (E_RNA) where: Base-Base interactions energy: -799.125 where: short stacking energy: -360.078 Base-Backbone interact. energy: -0.328 local terms energy: -380.295035 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -74.551 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -100.097 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1245.726515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.726515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.526515 (E_RNA) where: Base-Base interactions energy: -755.056 where: short stacking energy: -327.849 Base-Backbone interact. energy: -0.534 local terms energy: -374.936840 where: bonds (distance) C4'-P energy: -75.584 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -97.452 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1223.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.582681 (E_RNA) where: Base-Base interactions energy: -743.152 where: short stacking energy: -331.652 Base-Backbone interact. energy: -0.576 local terms energy: -353.853742 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -50.808 tors. eta vs tors. theta energy: -96.366 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1056.469318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.469318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.669318 (E_RNA) where: Base-Base interactions energy: -605.751 where: short stacking energy: -277.765 Base-Backbone interact. energy: -0.902 local terms energy: -322.016011 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -71.620 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1072.333698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.333698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.533698 (E_RNA) where: Base-Base interactions energy: -643.188 where: short stacking energy: -277.886 Base-Backbone interact. energy: -1.592 local terms energy: -299.753397 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -69.449 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -888.468015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.068015 (E_RNA) where: Base-Base interactions energy: -498.313 where: short stacking energy: -209.795 Base-Backbone interact. energy: 3.590 local terms energy: -280.344687 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -765.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.674587 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -181.906 Base-Backbone interact. energy: -2.659 local terms energy: -251.683632 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -34.624 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -723.200025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.200025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.000025 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -170.015 Base-Backbone interact. energy: -1.947 local terms energy: -256.458186 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -71.816 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1415.012645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.012645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.612645 (E_RNA) where: Base-Base interactions energy: -896.494 where: short stacking energy: -384.799 Base-Backbone interact. energy: 1.318 local terms energy: -397.437061 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -61.128 tors. eta vs tors. theta energy: -113.311 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1364.276055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.876055 (E_RNA) where: Base-Base interactions energy: -854.626 where: short stacking energy: -398.965 Base-Backbone interact. energy: -0.823 local terms energy: -395.426374 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -76.937 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -117.191 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: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1328.537013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.537013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.537013 (E_RNA) where: Base-Base interactions energy: -819.748 where: short stacking energy: -358.185 Base-Backbone interact. energy: -0.079 local terms energy: -382.709890 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -86.237 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -104.943 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1218.506748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.506748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.106748 (E_RNA) where: Base-Base interactions energy: -752.364 where: short stacking energy: -321.029 Base-Backbone interact. energy: -2.202 local terms energy: -350.541085 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -86.962 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1209.553031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.553031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.753031 (E_RNA) where: Base-Base interactions energy: -743.653 where: short stacking energy: -305.133 Base-Backbone interact. energy: -1.207 local terms energy: -336.892697 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1047.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.779829 (E_RNA) where: Base-Base interactions energy: -612.529 where: short stacking energy: -258.827 Base-Backbone interact. energy: -1.927 local terms energy: -303.323655 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1075.451902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.451902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.851902 (E_RNA) where: Base-Base interactions energy: -660.169 where: short stacking energy: -260.318 Base-Backbone interact. energy: -0.302 local terms energy: -285.381149 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -883.631038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.631038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.031039 (E_RNA) where: Base-Base interactions energy: -486.235 where: short stacking energy: -219.409 Base-Backbone interact. energy: -2.671 local terms energy: -283.124632 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -58.246 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -737.637600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.637600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.437600 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -170.966 Base-Backbone interact. energy: -1.654 local terms energy: -257.461264 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -736.865327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.865327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.465327 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -187.142 Base-Backbone interact. energy: -1.257 local terms energy: -235.612624 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1420.148699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.148699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.748699 (E_RNA) where: Base-Base interactions energy: -905.208 where: short stacking energy: -380.665 Base-Backbone interact. energy: -1.615 local terms energy: -390.925382 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -67.475 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -111.125 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: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1382.278874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.278874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.478874 (E_RNA) where: Base-Base interactions energy: -862.396 where: short stacking energy: -362.578 Base-Backbone interact. energy: -0.378 local terms energy: -391.705717 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -83.947 flat angles P-C4'-P energy: -58.413 tors. eta vs tors. theta energy: -110.491 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1289.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.109126 (E_RNA) where: Base-Base interactions energy: -790.595 where: short stacking energy: -366.001 Base-Backbone interact. energy: -3.314 local terms energy: -380.199767 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -81.927 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -111.184 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1243.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.630299 (E_RNA) where: Base-Base interactions energy: -774.164 where: short stacking energy: -327.274 Base-Backbone interact. energy: -1.016 local terms energy: -356.451204 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -95.355 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: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1217.934184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.934184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.934184 (E_RNA) where: Base-Base interactions energy: -739.304 where: short stacking energy: -325.970 Base-Backbone interact. energy: -1.084 local terms energy: -351.546120 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -85.968 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1113.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.100554 (E_RNA) where: Base-Base interactions energy: -671.775 where: short stacking energy: -285.360 Base-Backbone interact. energy: 0.038 local terms energy: -314.363562 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -83.878 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1051.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.590150 (E_RNA) where: Base-Base interactions energy: -615.707 where: short stacking energy: -262.322 Base-Backbone interact. energy: -0.409 local terms energy: -309.473815 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -67.468 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -878.773796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.773796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.373796 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -195.772 Base-Backbone interact. energy: -1.615 local terms energy: -294.769723 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -65.200 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -733.466532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.466532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.666532 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -169.475 Base-Backbone interact. energy: 0.484 local terms energy: -249.083658 where: bonds (distance) C4'-P energy: -70.322 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -730.325925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.325925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.925925 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.307 local terms energy: -245.618486 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1412.845556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.845556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.445556 (E_RNA) where: Base-Base interactions energy: -912.602 where: short stacking energy: -375.820 Base-Backbone interact. energy: -0.109 local terms energy: -377.735214 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -69.706 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -103.298 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1380.753886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.753886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.953886 (E_RNA) where: Base-Base interactions energy: -864.718 where: short stacking energy: -353.375 Base-Backbone interact. energy: 0.875 local terms energy: -389.110641 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -66.607 tors. eta vs tors. theta energy: -101.078 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1269.168517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.168517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.768517 (E_RNA) where: Base-Base interactions energy: -789.725 where: short stacking energy: -351.626 Base-Backbone interact. energy: -1.074 local terms energy: -364.969693 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -98.132 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1249.351039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.351039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.951039 (E_RNA) where: Base-Base interactions energy: -781.998 where: short stacking energy: -356.328 Base-Backbone interact. energy: 0.182 local terms energy: -354.134727 where: bonds (distance) C4'-P energy: -72.354 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -51.293 tors. eta vs tors. theta energy: -96.939 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1201.241800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.241800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.241800 (E_RNA) where: Base-Base interactions energy: -722.591 where: short stacking energy: -331.489 Base-Backbone interact. energy: -2.311 local terms energy: -359.339907 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -80.327 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -92.096 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1202.945349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.945349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.945349 (E_RNA) where: Base-Base interactions energy: -727.949 where: short stacking energy: -314.018 Base-Backbone interact. energy: 1.810 local terms energy: -350.806099 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -75.057 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -88.327 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1021.849222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.849222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.849222 (E_RNA) where: Base-Base interactions energy: -603.997 where: short stacking energy: -244.085 Base-Backbone interact. energy: 6.597 local terms energy: -298.449243 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -76.427 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -60.658 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -875.625051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.625051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.025051 (E_RNA) where: Base-Base interactions energy: -501.117 where: short stacking energy: -205.158 Base-Backbone interact. energy: 2.301 local terms energy: -265.208662 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -758.099155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.099155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.499155 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -181.361 Base-Backbone interact. energy: 0.975 local terms energy: -271.074573 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -68.265 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -38.450 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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -741.727288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.727288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.327288 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -184.235 Base-Backbone interact. energy: -2.011 local terms energy: -225.305240 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1403.206827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.206827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.006827 (E_RNA) where: Base-Base interactions energy: -900.908 where: short stacking energy: -376.468 Base-Backbone interact. energy: -1.876 local terms energy: -376.222254 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -112.299 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1383.275210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.275210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.475210 (E_RNA) where: Base-Base interactions energy: -859.308 where: short stacking energy: -360.279 Base-Backbone interact. energy: -1.193 local terms energy: -394.974293 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -112.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1286.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.764659 (E_RNA) where: Base-Base interactions energy: -802.322 where: short stacking energy: -359.300 Base-Backbone interact. energy: -1.252 local terms energy: -369.190680 where: bonds (distance) C4'-P energy: -69.877 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -79.170 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -105.472 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1219.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.313925 (E_RNA) where: Base-Base interactions energy: -718.262 where: short stacking energy: -302.395 Base-Backbone interact. energy: 2.723 local terms energy: -375.774510 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -85.545 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -90.264 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1241.520924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.520924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.520924 (E_RNA) where: Base-Base interactions energy: -789.377 where: short stacking energy: -332.225 Base-Backbone interact. energy: 1.077 local terms energy: -336.221002 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -101.826 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1173.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.121741 (E_RNA) where: Base-Base interactions energy: -713.010 where: short stacking energy: -309.691 Base-Backbone interact. energy: 1.715 local terms energy: -334.825959 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -79.720 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -85.558 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1076.709529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.709529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.709529 (E_RNA) where: Base-Base interactions energy: -650.076 where: short stacking energy: -270.516 Base-Backbone interact. energy: -0.425 local terms energy: -300.209053 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -62.548 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -835.980612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.580612 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -203.564 Base-Backbone interact. energy: -1.565 local terms energy: -275.947475 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -72.095 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -737.207452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.207452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.607452 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -181.120 Base-Backbone interact. energy: 0.219 local terms energy: -229.787059 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -22.972 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -727.928363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.928363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728363 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.032 local terms energy: -248.407265 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1392.269490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.269490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.269490 (E_RNA) where: Base-Base interactions energy: -882.089 where: short stacking energy: -359.193 Base-Backbone interact. energy: 1.156 local terms energy: -385.336647 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -55.419 tors. eta vs tors. theta energy: -106.317 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1388.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.365120 (E_RNA) where: Base-Base interactions energy: -864.679 where: short stacking energy: -372.049 Base-Backbone interact. energy: -1.054 local terms energy: -400.632543 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -109.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1285.478505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.478505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.078505 (E_RNA) where: Base-Base interactions energy: -788.121 where: short stacking energy: -348.129 Base-Backbone interact. energy: -1.011 local terms energy: -382.945756 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -101.208 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: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1255.577745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.577745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.577745 (E_RNA) where: Base-Base interactions energy: -751.505 where: short stacking energy: -314.734 Base-Backbone interact. energy: -3.217 local terms energy: -374.856373 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -96.860 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: 342 Temperature: 1.100000 Total energy: -1253.558047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.558047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.758047 (E_RNA) where: Base-Base interactions energy: -777.739 where: short stacking energy: -348.006 Base-Backbone interact. energy: -1.543 local terms energy: -355.475594 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1146.484852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.484852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.084852 (E_RNA) where: Base-Base interactions energy: -690.872 where: short stacking energy: -284.636 Base-Backbone interact. energy: -1.079 local terms energy: -332.133872 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -74.341 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1026.997836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.997836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.997836 (E_RNA) where: Base-Base interactions energy: -625.980 where: short stacking energy: -252.119 Base-Backbone interact. energy: 2.509 local terms energy: -277.527251 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -59.774 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -785.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.419767 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.047 local terms energy: -263.048116 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -28.777 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -776.436038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.436038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.036038 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -203.176 Base-Backbone interact. energy: 9.427 local terms energy: -274.606861 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -37.439 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -734.170293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.170293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.570293 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -173.026 Base-Backbone interact. energy: 0.701 local terms energy: -252.684502 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -73.476 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -22.805 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: 343 Temperature: 0.900000 Total energy: -1402.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.773435 (E_RNA) where: Base-Base interactions energy: -879.805 where: short stacking energy: -369.887 Base-Backbone interact. energy: 5.075 local terms energy: -405.042935 where: bonds (distance) C4'-P energy: -73.235 bonds (distance) P-C4' energy: -77.277 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -111.272 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1387.651368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.651368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.851368 (E_RNA) where: Base-Base interactions energy: -864.853 where: short stacking energy: -375.218 Base-Backbone interact. energy: -0.727 local terms energy: -394.271757 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -107.612 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1272.325391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.325391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.925391 (E_RNA) where: Base-Base interactions energy: -795.144 where: short stacking energy: -360.130 Base-Backbone interact. energy: -0.920 local terms energy: -362.861873 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -105.052 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1265.234400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.234400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.434400 (E_RNA) where: Base-Base interactions energy: -780.876 where: short stacking energy: -347.669 Base-Backbone interact. energy: 2.050 local terms energy: -358.607964 where: bonds (distance) C4'-P energy: -68.764 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -77.953 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -99.644 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1244.496337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.496337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.696337 (E_RNA) where: Base-Base interactions energy: -757.765 where: short stacking energy: -337.528 Base-Backbone interact. energy: -1.217 local terms energy: -366.713981 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -54.047 tors. eta vs tors. theta energy: -103.491 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1161.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.436255 (E_RNA) where: Base-Base interactions energy: -715.480 where: short stacking energy: -310.363 Base-Backbone interact. energy: -1.048 local terms energy: -322.908625 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -83.842 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1038.133335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.533335 (E_RNA) where: Base-Base interactions energy: -592.345 where: short stacking energy: -253.821 Base-Backbone interact. energy: -0.710 local terms energy: -315.478101 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -823.035156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.035156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.235156 (E_RNA) where: Base-Base interactions energy: -446.118 where: short stacking energy: -205.390 Base-Backbone interact. energy: -1.333 local terms energy: -265.783837 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -768.893209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.893209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.493209 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -192.137 Base-Backbone interact. energy: -2.555 local terms energy: -226.667552 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -31.117 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -711.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824935 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -162.927 Base-Backbone interact. energy: 1.184 local terms energy: -235.363396 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1411.305135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.305135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.705135 (E_RNA) where: Base-Base interactions energy: -880.002 where: short stacking energy: -370.363 Base-Backbone interact. energy: -1.096 local terms energy: -400.606992 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -82.919 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -111.225 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1368.323696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.323696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.723696 (E_RNA) where: Base-Base interactions energy: -852.232 where: short stacking energy: -347.374 Base-Backbone interact. energy: -1.408 local terms energy: -385.083397 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -81.967 flat angles P-C4'-P energy: -59.574 tors. eta vs tors. theta energy: -100.195 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1264.700111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.700111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.500111 (E_RNA) where: Base-Base interactions energy: -775.366 where: short stacking energy: -326.879 Base-Backbone interact. energy: 1.246 local terms energy: -375.380548 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -83.019 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -91.939 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1244.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.155404 (E_RNA) where: Base-Base interactions energy: -773.927 where: short stacking energy: -333.573 Base-Backbone interact. energy: -1.161 local terms energy: -347.067475 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -97.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1232.704903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.704903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.304903 (E_RNA) where: Base-Base interactions energy: -769.985 where: short stacking energy: -332.691 Base-Backbone interact. energy: -1.695 local terms energy: -347.624523 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -100.374 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1133.920204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.920204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.120204 (E_RNA) where: Base-Base interactions energy: -698.631 where: short stacking energy: -286.530 Base-Backbone interact. energy: -0.425 local terms energy: -316.064434 where: bonds (distance) C4'-P energy: -63.375 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -50.045 tors. eta vs tors. theta energy: -73.906 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1037.789244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.789244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.989244 (E_RNA) where: Base-Base interactions energy: -613.815 where: short stacking energy: -263.202 Base-Backbone interact. energy: 6.462 local terms energy: -302.636533 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -66.985 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -851.910628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.910628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.110628 (E_RNA) where: Base-Base interactions energy: -470.528 where: short stacking energy: -222.532 Base-Backbone interact. energy: 0.109 local terms energy: -271.691208 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -837.524308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.924308 (E_RNA) where: Base-Base interactions energy: -458.771 where: short stacking energy: -208.383 Base-Backbone interact. energy: -1.194 local terms energy: -265.959523 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -66.986 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -34.932 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -730.283038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.283038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.083038 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -178.965 Base-Backbone interact. energy: -1.246 local terms energy: -227.424755 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -19.789 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1437.713481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.713481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.513481 (E_RNA) where: Base-Base interactions energy: -904.513 where: short stacking energy: -390.786 Base-Backbone interact. energy: -2.172 local terms energy: -406.828695 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -90.518 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -114.771 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: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1399.121234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.121234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.521234 (E_RNA) where: Base-Base interactions energy: -875.934 where: short stacking energy: -371.284 Base-Backbone interact. energy: -1.444 local terms energy: -392.142381 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -57.666 tors. eta vs tors. theta energy: -114.696 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1272.748405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.748405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.548405 (E_RNA) where: Base-Base interactions energy: -787.866 where: short stacking energy: -327.747 Base-Backbone interact. energy: -1.126 local terms energy: -368.556093 where: bonds (distance) C4'-P energy: -62.832 bonds (distance) P-C4' energy: -66.941 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -104.845 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1260.913355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.913355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.913355 (E_RNA) where: Base-Base interactions energy: -768.609 where: short stacking energy: -344.587 Base-Backbone interact. energy: 0.206 local terms energy: -366.510929 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -80.322 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -97.590 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: 345 Temperature: 1.100000 Total energy: -1274.172722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.172722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.572722 (E_RNA) where: Base-Base interactions energy: -790.696 where: short stacking energy: -351.617 Base-Backbone interact. energy: -2.930 local terms energy: -368.947150 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -98.228 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1175.021539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.621539 (E_RNA) where: Base-Base interactions energy: -715.132 where: short stacking energy: -310.902 Base-Backbone interact. energy: -1.004 local terms energy: -336.484829 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -84.271 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1055.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.697421 (E_RNA) where: Base-Base interactions energy: -609.517 where: short stacking energy: -258.141 Base-Backbone interact. energy: -0.139 local terms energy: -318.041167 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -878.884366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.884366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.684366 (E_RNA) where: Base-Base interactions energy: -475.932 where: short stacking energy: -208.096 Base-Backbone interact. energy: -0.508 local terms energy: -287.243873 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -797.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.933609 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -195.697 Base-Backbone interact. energy: 0.336 local terms energy: -255.185117 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -738.325057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.325057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.925057 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.073 local terms energy: -236.607425 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1419.952287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.952287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.352287 (E_RNA) where: Base-Base interactions energy: -878.143 where: short stacking energy: -371.109 Base-Backbone interact. energy: -2.796 local terms energy: -409.413370 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -110.551 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1397.085062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.085062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.685062 (E_RNA) where: Base-Base interactions energy: -874.007 where: short stacking energy: -383.581 Base-Backbone interact. energy: -5.155 local terms energy: -395.522968 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -63.930 tors. eta vs tors. theta energy: -115.514 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1274.702439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.702439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.102439 (E_RNA) where: Base-Base interactions energy: -790.067 where: short stacking energy: -350.142 Base-Backbone interact. energy: 1.816 local terms energy: -374.851021 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -79.957 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -104.268 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1265.042823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.042823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.042823 (E_RNA) where: Base-Base interactions energy: -801.200 where: short stacking energy: -320.688 Base-Backbone interact. energy: -2.609 local terms energy: -335.233353 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -90.858 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: 346 Temperature: 1.100000 Total energy: -1275.217871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.217871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.617871 (E_RNA) where: Base-Base interactions energy: -784.476 where: short stacking energy: -338.039 Base-Backbone interact. energy: -1.864 local terms energy: -377.277958 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -99.024 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1143.200410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.200410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.800410 (E_RNA) where: Base-Base interactions energy: -693.079 where: short stacking energy: -294.343 Base-Backbone interact. energy: -0.703 local terms energy: -327.018705 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -78.872 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1045.390692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.390692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.590692 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -262.266 Base-Backbone interact. energy: 0.654 local terms energy: -308.010811 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -850.715017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.715017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.515017 (E_RNA) where: Base-Base interactions energy: -471.936 where: short stacking energy: -211.885 Base-Backbone interact. energy: 1.580 local terms energy: -265.159275 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -801.827603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.827603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.227603 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -195.075 Base-Backbone interact. energy: -0.803 local terms energy: -278.726580 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -46.606 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -733.387213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.587213 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.932 local terms energy: -260.432537 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1460.342159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.342159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.342159 (E_RNA) where: Base-Base interactions energy: -926.583 where: short stacking energy: -406.565 Base-Backbone interact. energy: -4.012 local terms energy: -403.747135 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -115.844 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1387.838163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.838163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.038163 (E_RNA) where: Base-Base interactions energy: -857.543 where: short stacking energy: -370.209 Base-Backbone interact. energy: -0.351 local terms energy: -411.144372 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -82.460 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -57.570 tors. eta vs tors. theta energy: -118.155 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1266.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.049502 (E_RNA) where: Base-Base interactions energy: -775.460 where: short stacking energy: -350.048 Base-Backbone interact. energy: -0.805 local terms energy: -374.784356 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -82.928 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -104.095 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1247.360887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.360887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.960887 (E_RNA) where: Base-Base interactions energy: -769.984 where: short stacking energy: -333.948 Base-Backbone interact. energy: -0.924 local terms energy: -354.052618 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1238.031799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.031799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.631799 (E_RNA) where: Base-Base interactions energy: -790.226 where: short stacking energy: -336.203 Base-Backbone interact. energy: -1.118 local terms energy: -333.287457 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -93.306 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1083.316463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.316463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.916463 (E_RNA) where: Base-Base interactions energy: -658.635 where: short stacking energy: -270.968 Base-Backbone interact. energy: 1.054 local terms energy: -303.335820 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -67.777 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1052.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.174655 (E_RNA) where: Base-Base interactions energy: -612.342 where: short stacking energy: -268.179 Base-Backbone interact. energy: 0.893 local terms energy: -314.726002 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -69.710 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -62.031 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -889.494368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.894368 (E_RNA) where: Base-Base interactions energy: -489.686 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.720 local terms energy: -287.487825 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -61.259 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -55.344 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: 347 Temperature: 1.300000 Total energy: -769.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.809377 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -195.554 Base-Backbone interact. energy: 3.061 local terms energy: -243.119451 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -29.197 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -734.180572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580572 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -187.595 Base-Backbone interact. energy: 1.227 local terms energy: -241.491380 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -27.757 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1432.110313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.110313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.310313 (E_RNA) where: Base-Base interactions energy: -894.427 where: short stacking energy: -382.801 Base-Backbone interact. energy: -2.714 local terms energy: -407.169340 where: bonds (distance) C4'-P energy: -77.907 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -106.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1401.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.338980 (E_RNA) where: Base-Base interactions energy: -880.457 where: short stacking energy: -380.912 Base-Backbone interact. energy: -2.294 local terms energy: -394.587931 where: bonds (distance) C4'-P energy: -68.581 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -113.570 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1270.425455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.425455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.225455 (E_RNA) where: Base-Base interactions energy: -797.030 where: short stacking energy: -343.276 Base-Backbone interact. energy: -1.466 local terms energy: -356.729670 where: bonds (distance) C4'-P energy: -75.940 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -99.576 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1295.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.198777 (E_RNA) where: Base-Base interactions energy: -797.370 where: short stacking energy: -351.917 Base-Backbone interact. energy: -1.731 local terms energy: -369.097431 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -71.224 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -107.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1218.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.064239 (E_RNA) where: Base-Base interactions energy: -738.215 where: short stacking energy: -311.116 Base-Backbone interact. energy: -3.219 local terms energy: -365.629665 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -81.008 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -97.959 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1209.154751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.154751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.754751 (E_RNA) where: Base-Base interactions energy: -758.288 where: short stacking energy: -305.681 Base-Backbone interact. energy: -0.659 local terms energy: -327.807812 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -77.474 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1060.813249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.813249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.213249 (E_RNA) where: Base-Base interactions energy: -613.810 where: short stacking energy: -263.976 Base-Backbone interact. energy: -0.980 local terms energy: -316.423172 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -887.566323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.566323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.366323 (E_RNA) where: Base-Base interactions energy: -487.065 where: short stacking energy: -230.395 Base-Backbone interact. energy: -0.763 local terms energy: -284.537966 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -74.458 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -48.532 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -775.621069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.621069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.221069 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -194.484 Base-Backbone interact. energy: 5.820 local terms energy: -257.261080 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -45.284 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -714.236508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436508 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -173.675 Base-Backbone interact. energy: 1.239 local terms energy: -224.198869 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1432.720057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.720057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.520057 (E_RNA) where: Base-Base interactions energy: -897.655 where: short stacking energy: -392.272 Base-Backbone interact. energy: -2.224 local terms energy: -408.641480 where: bonds (distance) C4'-P energy: -80.402 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -64.718 tors. eta vs tors. theta energy: -106.802 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1372.213049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.213049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.013049 (E_RNA) where: Base-Base interactions energy: -869.104 where: short stacking energy: -377.649 Base-Backbone interact. energy: -0.042 local terms energy: -378.867855 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -85.802 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -109.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1261.924683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.924683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.724683 (E_RNA) where: Base-Base interactions energy: -769.661 where: short stacking energy: -324.052 Base-Backbone interact. energy: -0.613 local terms energy: -376.450067 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -79.839 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -97.587 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1257.626309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.626309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.426309 (E_RNA) where: Base-Base interactions energy: -767.761 where: short stacking energy: -340.920 Base-Backbone interact. energy: -0.552 local terms energy: -365.113618 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -79.678 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -95.100 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: 349 Temperature: 1.100000 Total energy: -1220.667726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.667726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.267726 (E_RNA) where: Base-Base interactions energy: -757.879 where: short stacking energy: -333.221 Base-Backbone interact. energy: -1.541 local terms energy: -347.848287 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -73.191 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -100.356 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1151.876106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.876106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.676106 (E_RNA) where: Base-Base interactions energy: -708.844 where: short stacking energy: -282.793 Base-Backbone interact. energy: -0.293 local terms energy: -318.538675 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -81.799 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1012.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.732252 (E_RNA) where: Base-Base interactions energy: -586.938 where: short stacking energy: -241.992 Base-Backbone interact. energy: -1.236 local terms energy: -294.558757 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -878.609450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.609450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.209450 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -228.089 Base-Backbone interact. energy: 1.785 local terms energy: -257.043285 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -804.276016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.276016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.076016 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -165.653 Base-Backbone interact. energy: -2.172 local terms energy: -256.167028 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -33.129 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -771.192442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.192442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.392442 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -178.431 Base-Backbone interact. energy: -1.224 local terms energy: -240.387857 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1421.008716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.008716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.208716 (E_RNA) where: Base-Base interactions energy: -889.059 where: short stacking energy: -371.409 Base-Backbone interact. energy: -2.222 local terms energy: -401.927677 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -84.107 flat angles P-C4'-P energy: -65.954 tors. eta vs tors. theta energy: -110.593 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1373.008200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.008200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.808200 (E_RNA) where: Base-Base interactions energy: -850.454 where: short stacking energy: -378.684 Base-Backbone interact. energy: -1.216 local terms energy: -397.138426 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -82.824 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -113.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1268.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.960591 (E_RNA) where: Base-Base interactions energy: -795.963 where: short stacking energy: -350.236 Base-Backbone interact. energy: -1.169 local terms energy: -357.828679 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -81.869 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -96.922 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1272.542571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.542571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.742571 (E_RNA) where: Base-Base interactions energy: -776.230 where: short stacking energy: -342.523 Base-Backbone interact. energy: -1.945 local terms energy: -366.567476 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1231.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.191787 (E_RNA) where: Base-Base interactions energy: -755.162 where: short stacking energy: -327.939 Base-Backbone interact. energy: -0.115 local terms energy: -355.914843 where: bonds (distance) C4'-P energy: -74.287 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -92.891 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1184.418099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.418099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.418099 (E_RNA) where: Base-Base interactions energy: -715.992 where: short stacking energy: -291.883 Base-Backbone interact. energy: -1.788 local terms energy: -340.638422 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -82.090 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -85.994 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1039.813806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.813806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.213806 (E_RNA) where: Base-Base interactions energy: -623.233 where: short stacking energy: -261.615 Base-Backbone interact. energy: -1.503 local terms energy: -285.477875 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -895.384838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.384838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.784838 (E_RNA) where: Base-Base interactions energy: -497.850 where: short stacking energy: -228.160 Base-Backbone interact. energy: 3.379 local terms energy: -289.314709 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -53.635 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -809.735013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.735013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.735013 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -186.822 Base-Backbone interact. energy: -2.042 local terms energy: -259.618955 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -42.166 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -768.156546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.156546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.756546 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -164.800 Base-Backbone interact. energy: -3.008 local terms energy: -245.948980 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -61.613 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1427.315021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.315021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.515021 (E_RNA) where: Base-Base interactions energy: -890.490 where: short stacking energy: -380.662 Base-Backbone interact. energy: -1.076 local terms energy: -407.948787 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -73.512 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -110.785 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1384.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.287729 (E_RNA) where: Base-Base interactions energy: -879.538 where: short stacking energy: -386.959 Base-Backbone interact. energy: -2.296 local terms energy: -380.454077 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -113.710 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1287.005900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.005900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.605900 (E_RNA) where: Base-Base interactions energy: -812.526 where: short stacking energy: -343.875 Base-Backbone interact. energy: -0.849 local terms energy: -360.231108 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -78.160 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -96.295 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1280.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.494246 (E_RNA) where: Base-Base interactions energy: -795.064 where: short stacking energy: -309.666 Base-Backbone interact. energy: -0.330 local terms energy: -363.100397 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -79.159 flat angles P-C4'-P energy: -54.877 tors. eta vs tors. theta energy: -96.329 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1259.814418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.814418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.214418 (E_RNA) where: Base-Base interactions energy: -784.708 where: short stacking energy: -339.666 Base-Backbone interact. energy: -1.345 local terms energy: -353.161443 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -97.371 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1151.398515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.398515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.998515 (E_RNA) where: Base-Base interactions energy: -709.480 where: short stacking energy: -295.768 Base-Backbone interact. energy: 2.321 local terms energy: -321.839601 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -84.887 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1071.677699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.677699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.677699 (E_RNA) where: Base-Base interactions energy: -649.570 where: short stacking energy: -282.635 Base-Backbone interact. energy: 0.966 local terms energy: -297.073294 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -74.562 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -907.017614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.017614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.617614 (E_RNA) where: Base-Base interactions energy: -515.825 where: short stacking energy: -229.657 Base-Backbone interact. energy: -2.313 local terms energy: -275.479780 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -754.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.865681 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.879 local terms energy: -259.717367 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -735.288481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.288481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.688481 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.210 local terms energy: -247.291686 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -37.414 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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1414.938756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.938756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.338756 (E_RNA) where: Base-Base interactions energy: -890.090 where: short stacking energy: -373.659 Base-Backbone interact. energy: -2.058 local terms energy: -393.190434 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -107.588 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1387.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.201603 (E_RNA) where: Base-Base interactions energy: -880.128 where: short stacking energy: -373.738 Base-Backbone interact. energy: -1.132 local terms energy: -381.941532 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -76.723 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1301.190296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.990296 (E_RNA) where: Base-Base interactions energy: -811.253 where: short stacking energy: -350.984 Base-Backbone interact. energy: -0.318 local terms energy: -374.419191 where: bonds (distance) C4'-P energy: -78.247 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -50.102 tors. eta vs tors. theta energy: -102.824 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1254.541608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.541608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.341608 (E_RNA) where: Base-Base interactions energy: -787.581 where: short stacking energy: -333.078 Base-Backbone interact. energy: 1.244 local terms energy: -353.005327 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -87.445 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1240.836792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.836792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.436792 (E_RNA) where: Base-Base interactions energy: -739.485 where: short stacking energy: -330.552 Base-Backbone interact. energy: -1.610 local terms energy: -377.341495 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -71.694 flat angles C4'-P-C4' energy: -80.809 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -100.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1141.212113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.212113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.612113 (E_RNA) where: Base-Base interactions energy: -697.728 where: short stacking energy: -294.308 Base-Backbone interact. energy: -1.857 local terms energy: -312.026800 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -76.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1025.950625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.950625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.750625 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -250.350 Base-Backbone interact. energy: -0.517 local terms energy: -299.297172 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -63.370 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -927.164788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.164788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.764788 (E_RNA) where: Base-Base interactions energy: -517.329 where: short stacking energy: -252.814 Base-Backbone interact. energy: -0.601 local terms energy: -295.834487 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -763.597691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.597691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.397691 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -202.920 Base-Backbone interact. energy: -2.986 local terms energy: -233.128681 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -23.863 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -753.188805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.188805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.388805 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -177.981 Base-Backbone interact. energy: -1.247 local terms energy: -269.273925 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1431.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.925220 (E_RNA) where: Base-Base interactions energy: -905.827 where: short stacking energy: -392.598 Base-Backbone interact. energy: -2.839 local terms energy: -398.259382 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -85.749 flat angles P-C4'-P energy: -55.873 tors. eta vs tors. theta energy: -113.609 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1380.208662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.208662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.008662 (E_RNA) where: Base-Base interactions energy: -864.347 where: short stacking energy: -374.936 Base-Backbone interact. energy: 0.439 local terms energy: -392.100876 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1294.334258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.334258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.734258 (E_RNA) where: Base-Base interactions energy: -816.294 where: short stacking energy: -351.340 Base-Backbone interact. energy: -0.837 local terms energy: -365.603276 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -102.750 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1266.819230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.819230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.019230 (E_RNA) where: Base-Base interactions energy: -783.432 where: short stacking energy: -340.220 Base-Backbone interact. energy: -0.753 local terms energy: -372.834275 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -103.332 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1246.043694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.043694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.443694 (E_RNA) where: Base-Base interactions energy: -755.827 where: short stacking energy: -347.974 Base-Backbone interact. energy: -2.766 local terms energy: -366.850148 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -77.560 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -102.958 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1081.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.608602 (E_RNA) where: Base-Base interactions energy: -620.961 where: short stacking energy: -266.318 Base-Backbone interact. energy: 0.985 local terms energy: -335.632349 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -72.447 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1102.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.763381 (E_RNA) where: Base-Base interactions energy: -656.621 where: short stacking energy: -273.527 Base-Backbone interact. energy: -0.592 local terms energy: -315.549915 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -907.175585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.175585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.575585 (E_RNA) where: Base-Base interactions energy: -516.916 where: short stacking energy: -242.969 Base-Backbone interact. energy: -1.330 local terms energy: -277.329314 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -56.757 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: 353 Temperature: 1.300000 Total energy: -756.261348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.261348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.061348 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.732 local terms energy: -240.182389 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -36.451 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -750.840057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.240057 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -175.318 Base-Backbone interact. energy: -1.750 local terms energy: -253.157514 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -30.269 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: 354 Temperature: 0.900000 Total energy: -1399.388861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.388861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.188861 (E_RNA) where: Base-Base interactions energy: -864.783 where: short stacking energy: -368.295 Base-Backbone interact. energy: -2.777 local terms energy: -407.628426 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -83.893 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -114.681 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1386.975696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.975696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.575696 (E_RNA) where: Base-Base interactions energy: -865.993 where: short stacking energy: -384.450 Base-Backbone interact. energy: -0.590 local terms energy: -397.992563 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -73.163 flat angles C4'-P-C4' energy: -88.545 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -108.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1278.309020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.309020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.109020 (E_RNA) where: Base-Base interactions energy: -806.829 where: short stacking energy: -340.091 Base-Backbone interact. energy: -1.502 local terms energy: -354.778069 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -86.451 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -101.966 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1252.301836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.301836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.701836 (E_RNA) where: Base-Base interactions energy: -768.119 where: short stacking energy: -334.959 Base-Backbone interact. energy: -1.320 local terms energy: -371.262593 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -75.165 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -103.170 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1233.385221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.385221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.585221 (E_RNA) where: Base-Base interactions energy: -752.114 where: short stacking energy: -342.433 Base-Backbone interact. energy: -3.490 local terms energy: -358.980609 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -97.057 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1072.250828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.250828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.450828 (E_RNA) where: Base-Base interactions energy: -626.961 where: short stacking energy: -272.778 Base-Backbone interact. energy: -2.405 local terms energy: -315.085015 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1128.588573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.588573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.988573 (E_RNA) where: Base-Base interactions energy: -684.455 where: short stacking energy: -277.626 Base-Backbone interact. energy: -0.839 local terms energy: -313.694577 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -909.734351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.734351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.134351 (E_RNA) where: Base-Base interactions energy: -498.324 where: short stacking energy: -224.109 Base-Backbone interact. energy: -0.762 local terms energy: -299.048855 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -71.865 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -64.161 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -752.963295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.963295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.563295 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -184.659 Base-Backbone interact. energy: -1.773 local terms energy: -246.397626 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -34.650 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -724.348389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.348389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748389 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -161.618 Base-Backbone interact. energy: -1.368 local terms energy: -252.084344 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -31.010 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: 355 Temperature: 0.900000 Total energy: -1414.104145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.104145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.504145 (E_RNA) where: Base-Base interactions energy: -880.331 where: short stacking energy: -389.213 Base-Backbone interact. energy: -0.541 local terms energy: -412.631616 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -83.701 flat angles C4'-P-C4' energy: -85.648 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -120.377 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1411.109473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.109473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.709473 (E_RNA) where: Base-Base interactions energy: -889.769 where: short stacking energy: -387.002 Base-Backbone interact. energy: -2.123 local terms energy: -396.818009 where: bonds (distance) C4'-P energy: -70.340 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -117.990 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1321.339186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.339186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.739186 (E_RNA) where: Base-Base interactions energy: -843.400 where: short stacking energy: -364.582 Base-Backbone interact. energy: -0.440 local terms energy: -365.899035 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -98.723 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1262.700323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.100323 (E_RNA) where: Base-Base interactions energy: -811.850 where: short stacking energy: -349.873 Base-Backbone interact. energy: -1.444 local terms energy: -337.806113 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -105.684 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1231.748132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.748132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.748132 (E_RNA) where: Base-Base interactions energy: -740.032 where: short stacking energy: -342.801 Base-Backbone interact. energy: -2.132 local terms energy: -363.584124 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -108.445 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1124.719609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.719609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.319609 (E_RNA) where: Base-Base interactions energy: -680.599 where: short stacking energy: -297.978 Base-Backbone interact. energy: 0.152 local terms energy: -321.873086 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -50.152 tors. eta vs tors. theta energy: -78.677 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1026.728660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.728660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.928660 (E_RNA) where: Base-Base interactions energy: -619.698 where: short stacking energy: -265.394 Base-Backbone interact. energy: 2.497 local terms energy: -281.727741 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -80.136 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -913.549819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.549819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.149819 (E_RNA) where: Base-Base interactions energy: -493.963 where: short stacking energy: -222.734 Base-Backbone interact. energy: 0.244 local terms energy: -306.430231 where: bonds (distance) C4'-P energy: -67.505 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -766.270667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.270667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.870667 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -188.845 Base-Backbone interact. energy: -1.268 local terms energy: -248.976797 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -73.753 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -31.079 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -744.891060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.891060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.291060 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.924 local terms energy: -217.433272 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -23.148 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1424.688842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.688842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.888842 (E_RNA) where: Base-Base interactions energy: -870.099 where: short stacking energy: -397.958 Base-Backbone interact. energy: -1.790 local terms energy: -424.999369 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -91.617 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -118.549 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1371.791942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.591942 (E_RNA) where: Base-Base interactions energy: -857.969 where: short stacking energy: -376.555 Base-Backbone interact. energy: -0.820 local terms energy: -388.802680 where: bonds (distance) C4'-P energy: -73.555 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -80.074 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -112.914 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1280.166972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.166972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.566972 (E_RNA) where: Base-Base interactions energy: -806.736 where: short stacking energy: -346.368 Base-Backbone interact. energy: 2.106 local terms energy: -363.937335 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -104.756 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: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1240.234570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.234570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.034570 (E_RNA) where: Base-Base interactions energy: -763.484 where: short stacking energy: -314.187 Base-Backbone interact. energy: 1.235 local terms energy: -362.785270 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -82.187 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -104.234 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1244.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.871078 (E_RNA) where: Base-Base interactions energy: -775.139 where: short stacking energy: -335.291 Base-Backbone interact. energy: -2.677 local terms energy: -344.055907 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -80.718 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1159.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.305703 (E_RNA) where: Base-Base interactions energy: -707.757 where: short stacking energy: -316.562 Base-Backbone interact. energy: -0.036 local terms energy: -323.512577 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -80.444 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1046.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.322376 (E_RNA) where: Base-Base interactions energy: -611.065 where: short stacking energy: -286.962 Base-Backbone interact. energy: -1.183 local terms energy: -310.073971 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -890.132588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.132588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.732588 (E_RNA) where: Base-Base interactions energy: -508.543 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.628 local terms energy: -267.561323 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -747.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.994648 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.043 local terms energy: -250.112212 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -30.496 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -819.720400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.720400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.920400 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -198.218 Base-Backbone interact. energy: -0.594 local terms energy: -257.558748 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1407.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.667570 (E_RNA) where: Base-Base interactions energy: -877.720 where: short stacking energy: -397.074 Base-Backbone interact. energy: -1.174 local terms energy: -402.773789 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -79.915 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -115.954 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1380.460735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.460735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.260735 (E_RNA) where: Base-Base interactions energy: -862.697 where: short stacking energy: -375.201 Base-Backbone interact. energy: -2.004 local terms energy: -391.559240 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -90.399 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -114.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1273.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.589541 (E_RNA) where: Base-Base interactions energy: -791.289 where: short stacking energy: -329.748 Base-Backbone interact. energy: -1.262 local terms energy: -366.038222 where: bonds (distance) C4'-P energy: -70.511 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -77.941 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -105.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1238.305978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.305978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.905978 (E_RNA) where: Base-Base interactions energy: -753.884 where: short stacking energy: -321.008 Base-Backbone interact. energy: -0.279 local terms energy: -361.742947 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -95.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1216.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.538746 (E_RNA) where: Base-Base interactions energy: -754.370 where: short stacking energy: -311.586 Base-Backbone interact. energy: -1.222 local terms energy: -345.947188 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -90.450 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1128.821485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.821485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.221485 (E_RNA) where: Base-Base interactions energy: -681.656 where: short stacking energy: -276.878 Base-Backbone interact. energy: -0.521 local terms energy: -317.045027 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1041.417970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.417970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.417970 (E_RNA) where: Base-Base interactions energy: -589.102 where: short stacking energy: -254.548 Base-Backbone interact. energy: 0.578 local terms energy: -326.894696 where: bonds (distance) C4'-P energy: -70.558 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -66.014 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -889.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.490204 (E_RNA) where: Base-Base interactions energy: -500.018 where: short stacking energy: -212.946 Base-Backbone interact. energy: -1.205 local terms energy: -278.267617 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -762.856285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.856285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.256285 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -176.962 Base-Backbone interact. energy: 1.052 local terms energy: -263.009293 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -69.536 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -42.120 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -839.089983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.089983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.889983 (E_RNA) where: Base-Base interactions energy: -478.054 where: short stacking energy: -234.188 Base-Backbone interact. energy: -0.060 local terms energy: -254.775521 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -67.277 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -53.962 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1407.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.233394 (E_RNA) where: Base-Base interactions energy: -880.596 where: short stacking energy: -379.918 Base-Backbone interact. energy: -1.484 local terms energy: -405.153882 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -116.439 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1383.882098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.882098 (E_RNA) where: Base-Base interactions energy: -871.505 where: short stacking energy: -378.582 Base-Backbone interact. energy: -0.691 local terms energy: -385.686192 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -89.892 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -105.104 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1290.350085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.350085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.150085 (E_RNA) where: Base-Base interactions energy: -801.688 where: short stacking energy: -328.800 Base-Backbone interact. energy: -0.545 local terms energy: -372.916750 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -82.085 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -104.325 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1253.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.136207 (E_RNA) where: Base-Base interactions energy: -768.641 where: short stacking energy: -348.831 Base-Backbone interact. energy: -0.898 local terms energy: -354.597439 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -102.355 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1225.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.335709 (E_RNA) where: Base-Base interactions energy: -742.860 where: short stacking energy: -328.833 Base-Backbone interact. energy: 1.468 local terms energy: -368.943180 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -106.763 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1131.473805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.473805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.673805 (E_RNA) where: Base-Base interactions energy: -680.785 where: short stacking energy: -278.859 Base-Backbone interact. energy: -0.024 local terms energy: -322.864780 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -70.108 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1019.566873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.966873 (E_RNA) where: Base-Base interactions energy: -584.426 where: short stacking energy: -265.009 Base-Backbone interact. energy: -0.554 local terms energy: -304.987100 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -897.175196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.175196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.975196 (E_RNA) where: Base-Base interactions energy: -515.742 where: short stacking energy: -228.337 Base-Backbone interact. energy: 0.379 local terms energy: -266.612240 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -50.153 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -836.466635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.466635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.266635 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -221.197 Base-Backbone interact. energy: -1.714 local terms energy: -270.955890 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -45.817 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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -718.987564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187564 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -186.145 Base-Backbone interact. energy: 0.040 local terms energy: -230.156177 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1415.716763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.716763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.116763 (E_RNA) where: Base-Base interactions energy: -889.986 where: short stacking energy: -386.822 Base-Backbone interact. energy: -1.963 local terms energy: -403.167589 where: bonds (distance) C4'-P energy: -76.115 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -116.316 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1395.456121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.456121 (E_RNA) where: Base-Base interactions energy: -875.977 where: short stacking energy: -378.874 Base-Backbone interact. energy: -2.490 local terms energy: -390.989089 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -66.508 tors. eta vs tors. theta energy: -106.741 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1304.716938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.716938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.516938 (E_RNA) where: Base-Base interactions energy: -814.114 where: short stacking energy: -346.914 Base-Backbone interact. energy: -1.007 local terms energy: -374.395300 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -105.436 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1241.182077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.182077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.982077 (E_RNA) where: Base-Base interactions energy: -748.202 where: short stacking energy: -328.763 Base-Backbone interact. energy: -4.135 local terms energy: -373.644687 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -103.704 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1202.486494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.486494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.286494 (E_RNA) where: Base-Base interactions energy: -723.261 where: short stacking energy: -313.030 Base-Backbone interact. energy: -1.691 local terms energy: -353.334873 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -60.300 tors. eta vs tors. theta energy: -91.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1134.741816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.741816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.941816 (E_RNA) where: Base-Base interactions energy: -693.085 where: short stacking energy: -290.785 Base-Backbone interact. energy: -1.206 local terms energy: -312.650424 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -74.512 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1033.265441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.265441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.265441 (E_RNA) where: Base-Base interactions energy: -598.510 where: short stacking energy: -262.224 Base-Backbone interact. energy: 2.123 local terms energy: -310.877734 where: bonds (distance) C4'-P energy: -71.508 bonds (distance) P-C4' energy: -63.730 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -70.576 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -886.486809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.286809 (E_RNA) where: Base-Base interactions energy: -480.538 where: short stacking energy: -223.452 Base-Backbone interact. energy: -0.094 local terms energy: -290.655274 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -49.482 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -777.659507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.659507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.059507 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -196.497 Base-Backbone interact. energy: 6.273 local terms energy: -263.391310 where: bonds (distance) C4'-P energy: -68.420 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -16.547 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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -750.878930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.878930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.678930 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -189.694 Base-Backbone interact. energy: 0.722 local terms energy: -243.090712 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -42.074 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1416.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.933369 (E_RNA) where: Base-Base interactions energy: -892.205 where: short stacking energy: -375.532 Base-Backbone interact. energy: -1.440 local terms energy: -402.288878 where: bonds (distance) C4'-P energy: -76.187 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -83.943 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -111.394 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1376.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.743674 (E_RNA) where: Base-Base interactions energy: -889.131 where: short stacking energy: -369.608 Base-Backbone interact. energy: -0.973 local terms energy: -362.640368 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -98.733 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1285.241247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.241247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.041247 (E_RNA) where: Base-Base interactions energy: -797.842 where: short stacking energy: -361.355 Base-Backbone interact. energy: -0.657 local terms energy: -371.542881 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -78.053 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -99.550 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1288.921672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.921672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.521672 (E_RNA) where: Base-Base interactions energy: -812.797 where: short stacking energy: -351.844 Base-Backbone interact. energy: -1.081 local terms energy: -361.643588 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -100.791 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1172.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.406623 (E_RNA) where: Base-Base interactions energy: -706.574 where: short stacking energy: -311.257 Base-Backbone interact. energy: -1.056 local terms energy: -342.776909 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -92.841 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1146.769041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.769041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.969041 (E_RNA) where: Base-Base interactions energy: -680.101 where: short stacking energy: -305.310 Base-Backbone interact. energy: -0.122 local terms energy: -338.746620 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -76.856 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1061.869034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.869034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.269034 (E_RNA) where: Base-Base interactions energy: -635.746 where: short stacking energy: -271.963 Base-Backbone interact. energy: -1.348 local terms energy: -295.174962 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -909.352499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.352499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.752499 (E_RNA) where: Base-Base interactions energy: -502.943 where: short stacking energy: -241.092 Base-Backbone interact. energy: 1.269 local terms energy: -296.078496 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -74.598 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -55.845 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: 360 Temperature: 1.300000 Total energy: -774.555221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.555221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.155221 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -201.053 Base-Backbone interact. energy: -1.402 local terms energy: -264.149361 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -47.275 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -821.234608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.234608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.634608 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -215.765 Base-Backbone interact. energy: 4.265 local terms energy: -259.089594 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -50.594 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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1423.105499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.105499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.305499 (E_RNA) where: Base-Base interactions energy: -888.503 where: short stacking energy: -380.225 Base-Backbone interact. energy: -1.654 local terms energy: -405.147930 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -80.009 flat angles C4'-P-C4' energy: -87.532 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -110.646 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1371.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.036847 (E_RNA) where: Base-Base interactions energy: -878.310 where: short stacking energy: -375.851 Base-Backbone interact. energy: -0.755 local terms energy: -369.971871 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -80.606 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -100.901 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1308.219745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.219745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.419745 (E_RNA) where: Base-Base interactions energy: -813.858 where: short stacking energy: -359.446 Base-Backbone interact. energy: 1.911 local terms energy: -386.473416 where: bonds (distance) C4'-P energy: -68.312 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -114.398 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1244.482942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.482942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.082942 (E_RNA) where: Base-Base interactions energy: -753.245 where: short stacking energy: -317.465 Base-Backbone interact. energy: -1.565 local terms energy: -376.273290 where: bonds (distance) C4'-P energy: -73.098 bonds (distance) P-C4' energy: -80.808 flat angles C4'-P-C4' energy: -81.125 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -95.645 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1166.723654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.723654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.323654 (E_RNA) where: Base-Base interactions energy: -722.768 where: short stacking energy: -309.069 Base-Backbone interact. energy: -0.936 local terms energy: -320.619855 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -80.185 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1192.614592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.614592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.614592 (E_RNA) where: Base-Base interactions energy: -724.853 where: short stacking energy: -306.273 Base-Backbone interact. energy: 1.310 local terms energy: -343.071034 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -88.874 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1027.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.220506 (E_RNA) where: Base-Base interactions energy: -612.729 where: short stacking energy: -261.728 Base-Backbone interact. energy: 0.153 local terms energy: -288.645112 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -61.004 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -866.318511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.318511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.518511 (E_RNA) where: Base-Base interactions energy: -469.184 where: short stacking energy: -208.526 Base-Backbone interact. energy: 0.025 local terms energy: -287.358542 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -61.622 flat angles C4'-P-C4' energy: -72.955 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -765.664298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.864298 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -190.028 Base-Backbone interact. energy: 0.562 local terms energy: -246.565205 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -826.582146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.582146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.382146 (E_RNA) where: Base-Base interactions energy: -456.853 where: short stacking energy: -204.052 Base-Backbone interact. energy: -1.163 local terms energy: -253.366853 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1389.604863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.604863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.204863 (E_RNA) where: Base-Base interactions energy: -863.663 where: short stacking energy: -368.117 Base-Backbone interact. energy: -1.194 local terms energy: -402.347750 where: bonds (distance) C4'-P energy: -81.297 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -84.404 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -108.696 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1392.016913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.016913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.416913 (E_RNA) where: Base-Base interactions energy: -875.893 where: short stacking energy: -367.639 Base-Backbone interact. energy: -2.840 local terms energy: -392.683669 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: -104.967 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1302.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.685459 (E_RNA) where: Base-Base interactions energy: -812.051 where: short stacking energy: -361.490 Base-Backbone interact. energy: -0.109 local terms energy: -376.525466 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -84.387 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -107.564 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1243.734814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.734814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.134814 (E_RNA) where: Base-Base interactions energy: -775.542 where: short stacking energy: -317.021 Base-Backbone interact. energy: -0.278 local terms energy: -356.314382 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -91.301 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1204.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.923503 (E_RNA) where: Base-Base interactions energy: -718.435 where: short stacking energy: -321.139 Base-Backbone interact. energy: -0.777 local terms energy: -355.711296 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -90.361 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1156.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.444125 (E_RNA) where: Base-Base interactions energy: -704.458 where: short stacking energy: -295.392 Base-Backbone interact. energy: -1.829 local terms energy: -322.156839 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -80.522 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1054.334591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.334591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.934591 (E_RNA) where: Base-Base interactions energy: -619.084 where: short stacking energy: -267.009 Base-Backbone interact. energy: -0.419 local terms energy: -312.431682 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -70.258 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -878.745344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.745344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.145344 (E_RNA) where: Base-Base interactions energy: -485.426 where: short stacking energy: -206.435 Base-Backbone interact. energy: 0.097 local terms energy: -281.817026 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -45.162 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -808.296851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.296851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096851 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -187.714 Base-Backbone interact. energy: -0.914 local terms energy: -254.313036 where: bonds (distance) C4'-P energy: -58.350 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -25.328 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -810.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.935762 (E_RNA) where: Base-Base interactions energy: -466.599 where: short stacking energy: -202.246 Base-Backbone interact. energy: -0.053 local terms energy: -230.283532 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1398.576409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.576409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.376409 (E_RNA) where: Base-Base interactions energy: -884.554 where: short stacking energy: -371.919 Base-Backbone interact. energy: -2.462 local terms energy: -387.361148 where: bonds (distance) C4'-P energy: -67.538 bonds (distance) P-C4' energy: -73.578 flat angles C4'-P-C4' energy: -82.479 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -108.862 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1388.991751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.991751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.191751 (E_RNA) where: Base-Base interactions energy: -857.282 where: short stacking energy: -380.015 Base-Backbone interact. energy: -1.161 local terms energy: -402.748131 where: bonds (distance) C4'-P energy: -76.976 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -89.586 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -108.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1309.577213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.577213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.377213 (E_RNA) where: Base-Base interactions energy: -809.471 where: short stacking energy: -365.642 Base-Backbone interact. energy: -0.649 local terms energy: -384.257300 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -112.483 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1234.115066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.115066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.715066 (E_RNA) where: Base-Base interactions energy: -760.613 where: short stacking energy: -349.603 Base-Backbone interact. energy: -1.033 local terms energy: -359.069016 where: bonds (distance) C4'-P energy: -77.785 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -94.669 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1216.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.746481 (E_RNA) where: Base-Base interactions energy: -735.516 where: short stacking energy: -309.123 Base-Backbone interact. energy: -1.470 local terms energy: -349.760121 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1187.513589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.513589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.913589 (E_RNA) where: Base-Base interactions energy: -710.784 where: short stacking energy: -313.857 Base-Backbone interact. energy: -1.460 local terms energy: -345.669619 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -55.321 tors. eta vs tors. theta energy: -90.969 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1067.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.013655 (E_RNA) where: Base-Base interactions energy: -653.577 where: short stacking energy: -282.169 Base-Backbone interact. energy: 0.905 local terms energy: -287.342331 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -878.648534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.648534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.848534 (E_RNA) where: Base-Base interactions energy: -505.328 where: short stacking energy: -225.022 Base-Backbone interact. energy: -1.205 local terms energy: -262.316150 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -61.110 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -803.984872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.984872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.784872 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -184.594 Base-Backbone interact. energy: -0.647 local terms energy: -263.821863 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -35.147 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -798.688547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.488547 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.246 local terms energy: -245.772464 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -30.084 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1421.307283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.107283 (E_RNA) where: Base-Base interactions energy: -893.943 where: short stacking energy: -395.829 Base-Backbone interact. energy: -2.631 local terms energy: -400.533083 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -78.592 flat angles C4'-P-C4' energy: -86.581 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -107.054 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1374.620783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.620783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.420783 (E_RNA) where: Base-Base interactions energy: -871.195 where: short stacking energy: -353.920 Base-Backbone interact. energy: 0.807 local terms energy: -380.031936 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -71.253 flat angles C4'-P-C4' energy: -77.856 flat angles P-C4'-P energy: -59.363 tors. eta vs tors. theta energy: -108.158 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1275.886249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.886249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.686249 (E_RNA) where: Base-Base interactions energy: -783.721 where: short stacking energy: -323.378 Base-Backbone interact. energy: -1.401 local terms energy: -375.564511 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -97.156 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1281.941432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.941432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.741432 (E_RNA) where: Base-Base interactions energy: -806.284 where: short stacking energy: -366.744 Base-Backbone interact. energy: -1.025 local terms energy: -359.432423 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -96.199 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1194.354677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.554677 (E_RNA) where: Base-Base interactions energy: -714.639 where: short stacking energy: -293.527 Base-Backbone interact. energy: -0.768 local terms energy: -351.147332 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -76.917 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1236.476452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.476452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.676452 (E_RNA) where: Base-Base interactions energy: -772.614 where: short stacking energy: -317.207 Base-Backbone interact. energy: 0.907 local terms energy: -336.969405 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -77.644 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -99.613 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1050.371694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.371694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.171694 (E_RNA) where: Base-Base interactions energy: -634.775 where: short stacking energy: -286.057 Base-Backbone interact. energy: -1.957 local terms energy: -289.440240 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -82.379 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -889.492367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.492367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.092367 (E_RNA) where: Base-Base interactions energy: -474.301 where: short stacking energy: -219.300 Base-Backbone interact. energy: -1.716 local terms energy: -300.075419 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -815.898941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.898941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.298941 (E_RNA) where: Base-Base interactions energy: -456.185 where: short stacking energy: -207.371 Base-Backbone interact. energy: -1.119 local terms energy: -246.994848 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -36.418 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -711.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.378069 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -162.886 Base-Backbone interact. energy: 0.073 local terms energy: -242.628624 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -23.393 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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1408.406040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.406040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.206040 (E_RNA) where: Base-Base interactions energy: -883.663 where: short stacking energy: -374.060 Base-Backbone interact. energy: -2.741 local terms energy: -406.801339 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -60.778 tors. eta vs tors. theta energy: -112.742 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1382.202566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.402566 (E_RNA) where: Base-Base interactions energy: -861.937 where: short stacking energy: -370.151 Base-Backbone interact. energy: -2.388 local terms energy: -399.077031 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -84.561 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -108.694 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1292.614839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.614839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.414839 (E_RNA) where: Base-Base interactions energy: -831.416 where: short stacking energy: -330.052 Base-Backbone interact. energy: -2.332 local terms energy: -343.667122 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -83.875 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1288.317870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.317870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.117870 (E_RNA) where: Base-Base interactions energy: -809.157 where: short stacking energy: -352.563 Base-Backbone interact. energy: 1.312 local terms energy: -365.273373 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -56.375 tors. eta vs tors. theta energy: -95.972 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1208.190426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.190426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.390426 (E_RNA) where: Base-Base interactions energy: -729.494 where: short stacking energy: -320.748 Base-Backbone interact. energy: -1.217 local terms energy: -349.679525 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -74.170 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1186.474040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.474040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.474040 (E_RNA) where: Base-Base interactions energy: -710.590 where: short stacking energy: -299.591 Base-Backbone interact. energy: -1.058 local terms energy: -348.825639 where: bonds (distance) C4'-P energy: -63.553 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -89.799 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1034.112894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.112894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.712894 (E_RNA) where: Base-Base interactions energy: -601.612 where: short stacking energy: -263.012 Base-Backbone interact. energy: 0.176 local terms energy: -310.276705 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -831.956497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.956497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.756497 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -201.149 Base-Backbone interact. energy: -1.003 local terms energy: -263.844096 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -42.195 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -884.163543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.163543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.563543 (E_RNA) where: Base-Base interactions energy: -487.789 where: short stacking energy: -214.895 Base-Backbone interact. energy: 2.460 local terms energy: -287.234940 where: bonds (distance) C4'-P energy: -70.261 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -43.664 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -719.637304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.237304 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -177.973 Base-Backbone interact. energy: -1.263 local terms energy: -215.298798 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1431.911935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.911935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.511935 (E_RNA) where: Base-Base interactions energy: -904.431 where: short stacking energy: -394.864 Base-Backbone interact. energy: -1.269 local terms energy: -403.811967 where: bonds (distance) C4'-P energy: -77.405 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -85.201 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -112.719 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: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1382.941328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.941328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.541328 (E_RNA) where: Base-Base interactions energy: -873.423 where: short stacking energy: -361.018 Base-Backbone interact. energy: 0.228 local terms energy: -387.346150 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -75.803 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1319.703305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.703305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.503305 (E_RNA) where: Base-Base interactions energy: -827.906 where: short stacking energy: -380.008 Base-Backbone interact. energy: 2.825 local terms energy: -379.422206 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -61.460 tors. eta vs tors. theta energy: -107.910 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1267.903584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.503584 (E_RNA) where: Base-Base interactions energy: -801.692 where: short stacking energy: -315.437 Base-Backbone interact. energy: 0.231 local terms energy: -353.042194 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -91.509 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1225.005607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.005607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.005607 (E_RNA) where: Base-Base interactions energy: -751.525 where: short stacking energy: -311.740 Base-Backbone interact. energy: -1.352 local terms energy: -346.128662 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -86.852 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1179.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.401198 (E_RNA) where: Base-Base interactions energy: -714.389 where: short stacking energy: -286.968 Base-Backbone interact. energy: -3.222 local terms energy: -333.789442 where: bonds (distance) C4'-P energy: -64.524 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -74.393 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -74.045 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1057.071182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.071182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.471182 (E_RNA) where: Base-Base interactions energy: -621.778 where: short stacking energy: -271.479 Base-Backbone interact. energy: -2.019 local terms energy: -303.673996 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -78.474 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -828.440349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.440349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.240349 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -184.826 Base-Backbone interact. energy: -2.432 local terms energy: -262.548073 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -76.847 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -36.523 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -860.260709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.260709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.660709 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -207.149 Base-Backbone interact. energy: -4.287 local terms energy: -285.861224 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -44.305 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -727.335193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.335193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.335193 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -171.283 Base-Backbone interact. energy: -1.379 local terms energy: -245.424556 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -13.706 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1419.330732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.330732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.530732 (E_RNA) where: Base-Base interactions energy: -891.636 where: short stacking energy: -388.265 Base-Backbone interact. energy: -2.810 local terms energy: -397.084063 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -78.329 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -117.256 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1379.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.245743 (E_RNA) where: Base-Base interactions energy: -876.749 where: short stacking energy: -371.282 Base-Backbone interact. energy: -0.926 local terms energy: -379.570937 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -87.174 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -105.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1289.748802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.748802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.548802 (E_RNA) where: Base-Base interactions energy: -812.381 where: short stacking energy: -342.822 Base-Backbone interact. energy: -0.010 local terms energy: -362.157917 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -68.808 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -101.831 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1255.316389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.316389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.516389 (E_RNA) where: Base-Base interactions energy: -784.583 where: short stacking energy: -338.381 Base-Backbone interact. energy: -0.815 local terms energy: -342.117844 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1225.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.038490 (E_RNA) where: Base-Base interactions energy: -763.883 where: short stacking energy: -323.316 Base-Backbone interact. energy: -0.481 local terms energy: -347.674829 where: bonds (distance) C4'-P energy: -73.850 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -92.311 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1087.920957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.920957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.720957 (E_RNA) where: Base-Base interactions energy: -653.503 where: short stacking energy: -275.599 Base-Backbone interact. energy: -2.701 local terms energy: -307.517564 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1093.785194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.785194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.985194 (E_RNA) where: Base-Base interactions energy: -667.019 where: short stacking energy: -284.999 Base-Backbone interact. energy: -1.395 local terms energy: -297.570651 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -879.431566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.431566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.231566 (E_RNA) where: Base-Base interactions energy: -483.835 where: short stacking energy: -224.321 Base-Backbone interact. energy: 1.205 local terms energy: -281.601204 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -780.124335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.124335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.324335 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -193.409 Base-Backbone interact. energy: -0.996 local terms energy: -248.776582 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -785.005779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.005779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.605779 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -189.577 Base-Backbone interact. energy: 0.427 local terms energy: -249.880977 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1426.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.711679 (E_RNA) where: Base-Base interactions energy: -889.300 where: short stacking energy: -372.187 Base-Backbone interact. energy: -1.539 local terms energy: -412.872410 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -112.639 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1352.929664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.929664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.329664 (E_RNA) where: Base-Base interactions energy: -842.567 where: short stacking energy: -346.420 Base-Backbone interact. energy: -2.434 local terms energy: -387.327971 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -98.007 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1316.488245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.488245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.688245 (E_RNA) where: Base-Base interactions energy: -821.659 where: short stacking energy: -356.502 Base-Backbone interact. energy: -0.318 local terms energy: -366.711130 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -112.651 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1265.609810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.609810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.409810 (E_RNA) where: Base-Base interactions energy: -795.060 where: short stacking energy: -343.329 Base-Backbone interact. energy: -1.642 local terms energy: -353.708244 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -106.597 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1210.114605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.114605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.314605 (E_RNA) where: Base-Base interactions energy: -761.871 where: short stacking energy: -298.987 Base-Backbone interact. energy: 2.638 local terms energy: -341.081267 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -72.647 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -88.831 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1118.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.717586 (E_RNA) where: Base-Base interactions energy: -662.103 where: short stacking energy: -300.056 Base-Backbone interact. energy: -1.077 local terms energy: -334.536956 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -55.251 tors. eta vs tors. theta energy: -76.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1082.782265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.782265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.182265 (E_RNA) where: Base-Base interactions energy: -627.067 where: short stacking energy: -262.831 Base-Backbone interact. energy: 2.603 local terms energy: -328.718581 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -871.382544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.382544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.982544 (E_RNA) where: Base-Base interactions energy: -484.619 where: short stacking energy: -204.348 Base-Backbone interact. energy: -2.257 local terms energy: -271.106914 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -761.364841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.364841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.764841 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.576 local terms energy: -255.795315 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -25.689 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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -720.029366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.029366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.829366 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -175.633 Base-Backbone interact. energy: 2.841 local terms energy: -223.766098 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -20.230 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1417.402845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.402845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.402845 (E_RNA) where: Base-Base interactions energy: -898.429 where: short stacking energy: -396.214 Base-Backbone interact. energy: 1.444 local terms energy: -394.417740 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -61.946 tors. eta vs tors. theta energy: -112.795 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: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1374.471000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.471000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.271000 (E_RNA) where: Base-Base interactions energy: -873.894 where: short stacking energy: -370.021 Base-Backbone interact. energy: -2.249 local terms energy: -374.127787 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -81.975 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -106.422 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1296.097966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.097966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.297966 (E_RNA) where: Base-Base interactions energy: -779.087 where: short stacking energy: -327.051 Base-Backbone interact. energy: 0.274 local terms energy: -389.484940 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -80.426 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -108.754 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1247.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.112768 (E_RNA) where: Base-Base interactions energy: -740.079 where: short stacking energy: -326.493 Base-Backbone interact. energy: -1.038 local terms energy: -390.995920 where: bonds (distance) C4'-P energy: -78.508 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -102.300 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1230.027829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.027829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.427829 (E_RNA) where: Base-Base interactions energy: -760.396 where: short stacking energy: -327.980 Base-Backbone interact. energy: -1.091 local terms energy: -356.940827 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -80.662 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -103.763 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1079.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.641077 (E_RNA) where: Base-Base interactions energy: -650.290 where: short stacking energy: -263.563 Base-Backbone interact. energy: -1.421 local terms energy: -304.929510 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1063.128927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.128927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.528927 (E_RNA) where: Base-Base interactions energy: -626.125 where: short stacking energy: -269.234 Base-Backbone interact. energy: 1.552 local terms energy: -308.955781 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -783.809978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.809978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009978 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -214.469 Base-Backbone interact. energy: -0.375 local terms energy: -248.714685 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -845.091868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.091868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.891868 (E_RNA) where: Base-Base interactions energy: -467.667 where: short stacking energy: -202.056 Base-Backbone interact. energy: 0.956 local terms energy: -263.180858 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -43.567 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -705.186578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.186578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986578 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -153.844 Base-Backbone interact. energy: -1.288 local terms energy: -232.360389 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -67.820 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1425.073097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.073097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.673097 (E_RNA) where: Base-Base interactions energy: -914.961 where: short stacking energy: -378.273 Base-Backbone interact. energy: -2.116 local terms energy: -385.596227 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -56.306 tors. eta vs tors. theta energy: -109.934 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: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1396.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.382313 (E_RNA) where: Base-Base interactions energy: -873.274 where: short stacking energy: -376.851 Base-Backbone interact. energy: -1.004 local terms energy: -403.104033 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -76.453 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -62.896 tors. eta vs tors. theta energy: -109.930 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1314.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.210600 (E_RNA) where: Base-Base interactions energy: -815.982 where: short stacking energy: -331.789 Base-Backbone interact. energy: -1.914 local terms energy: -370.314094 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1257.391855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.391855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.191855 (E_RNA) where: Base-Base interactions energy: -764.544 where: short stacking energy: -350.513 Base-Backbone interact. energy: -1.739 local terms energy: -375.908816 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -78.610 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -106.458 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1221.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.315170 (E_RNA) where: Base-Base interactions energy: -784.989 where: short stacking energy: -336.855 Base-Backbone interact. energy: -1.186 local terms energy: -322.139995 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -93.566 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1058.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.650705 (E_RNA) where: Base-Base interactions energy: -624.649 where: short stacking energy: -254.725 Base-Backbone interact. energy: -0.616 local terms energy: -305.386340 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1065.463344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.463344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.063344 (E_RNA) where: Base-Base interactions energy: -643.140 where: short stacking energy: -269.745 Base-Backbone interact. energy: -2.341 local terms energy: -297.582030 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -829.688141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.688141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.888141 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.994 local terms energy: -281.969653 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -861.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.598535 (E_RNA) where: Base-Base interactions energy: -497.345 where: short stacking energy: -200.813 Base-Backbone interact. energy: 0.369 local terms energy: -243.622108 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -733.220652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.220652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.820652 (E_RNA) where: Base-Base interactions energy: -362.026 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.935 local terms energy: -256.859815 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1417.595479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.195479 (E_RNA) where: Base-Base interactions energy: -883.139 where: short stacking energy: -367.859 Base-Backbone interact. energy: -1.167 local terms energy: -410.889863 where: bonds (distance) C4'-P energy: -81.650 bonds (distance) P-C4' energy: -77.695 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -105.907 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1387.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.246444 (E_RNA) where: Base-Base interactions energy: -859.813 where: short stacking energy: -375.254 Base-Backbone interact. energy: -2.217 local terms energy: -396.216484 where: bonds (distance) C4'-P energy: -72.954 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -111.474 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1312.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.537503 (E_RNA) where: Base-Base interactions energy: -799.690 where: short stacking energy: -353.970 Base-Backbone interact. energy: -0.875 local terms energy: -381.971885 where: bonds (distance) C4'-P energy: -66.379 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -110.515 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1246.598260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.598260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.198260 (E_RNA) where: Base-Base interactions energy: -771.195 where: short stacking energy: -320.395 Base-Backbone interact. energy: -2.846 local terms energy: -359.157284 where: bonds (distance) C4'-P energy: -66.422 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -49.557 tors. eta vs tors. theta energy: -90.863 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1239.226728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.226728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.026728 (E_RNA) where: Base-Base interactions energy: -764.183 where: short stacking energy: -340.699 Base-Backbone interact. energy: -0.141 local terms energy: -359.702118 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -78.728 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -105.255 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1085.738237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.738237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.538237 (E_RNA) where: Base-Base interactions energy: -659.665 where: short stacking energy: -286.106 Base-Backbone interact. energy: -2.258 local terms energy: -299.614733 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1066.121790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.121790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.521790 (E_RNA) where: Base-Base interactions energy: -638.817 where: short stacking energy: -257.433 Base-Backbone interact. energy: 1.344 local terms energy: -299.048447 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -920.395542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.395542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.795542 (E_RNA) where: Base-Base interactions energy: -516.313 where: short stacking energy: -192.523 Base-Backbone interact. energy: -1.614 local terms energy: -272.868631 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -782.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.566811 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -190.491 Base-Backbone interact. energy: 0.081 local terms energy: -224.096896 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.571 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -743.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236619 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -198.016 Base-Backbone interact. energy: 0.512 local terms energy: -235.085210 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1438.032551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.032551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.632551 (E_RNA) where: Base-Base interactions energy: -911.214 where: short stacking energy: -376.736 Base-Backbone interact. energy: 3.051 local terms energy: -407.469378 where: bonds (distance) C4'-P energy: -77.158 bonds (distance) P-C4' energy: -84.588 flat angles C4'-P-C4' energy: -83.232 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -109.879 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1379.692507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.692507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.692507 (E_RNA) where: Base-Base interactions energy: -857.206 where: short stacking energy: -366.693 Base-Backbone interact. energy: -1.602 local terms energy: -394.884182 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1306.172782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.172782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.972782 (E_RNA) where: Base-Base interactions energy: -784.159 where: short stacking energy: -347.162 Base-Backbone interact. energy: -1.323 local terms energy: -396.490807 where: bonds (distance) C4'-P energy: -80.691 bonds (distance) P-C4' energy: -80.344 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -107.540 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1253.467284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.467284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.267284 (E_RNA) where: Base-Base interactions energy: -787.109 where: short stacking energy: -330.702 Base-Backbone interact. energy: -2.029 local terms energy: -349.129174 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -67.715 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -96.183 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: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1224.869623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.869623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.669623 (E_RNA) where: Base-Base interactions energy: -747.277 where: short stacking energy: -328.164 Base-Backbone interact. energy: -0.142 local terms energy: -362.250618 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -89.035 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1107.565033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.565033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.965033 (E_RNA) where: Base-Base interactions energy: -652.396 where: short stacking energy: -290.700 Base-Backbone interact. energy: -3.354 local terms energy: -322.215621 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1035.002766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.402766 (E_RNA) where: Base-Base interactions energy: -617.122 where: short stacking energy: -267.926 Base-Backbone interact. energy: 1.018 local terms energy: -289.298658 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -908.033941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.033941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.033941 (E_RNA) where: Base-Base interactions energy: -517.223 where: short stacking energy: -221.036 Base-Backbone interact. energy: 0.988 local terms energy: -265.798679 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -757.412180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.412180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.612180 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.427 local terms energy: -254.057066 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -744.576706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.576706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776706 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -170.072 Base-Backbone interact. energy: 7.337 local terms energy: -271.447239 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1421.723534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.723534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.723534 (E_RNA) where: Base-Base interactions energy: -904.521 where: short stacking energy: -367.909 Base-Backbone interact. energy: -2.523 local terms energy: -388.679042 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -78.726 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -108.411 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1397.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.881772 (E_RNA) where: Base-Base interactions energy: -860.408 where: short stacking energy: -363.854 Base-Backbone interact. energy: -1.675 local terms energy: -410.798876 where: bonds (distance) C4'-P energy: -75.866 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -56.914 tors. eta vs tors. theta energy: -120.114 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1279.049242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.049242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.449242 (E_RNA) where: Base-Base interactions energy: -768.321 where: short stacking energy: -330.342 Base-Backbone interact. energy: -0.861 local terms energy: -380.266775 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -78.067 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -59.872 tors. eta vs tors. theta energy: -94.253 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1253.725421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.725421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.125421 (E_RNA) where: Base-Base interactions energy: -785.637 where: short stacking energy: -352.964 Base-Backbone interact. energy: -0.163 local terms energy: -356.325819 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -76.224 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -96.859 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1223.421510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.421510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.621510 (E_RNA) where: Base-Base interactions energy: -775.277 where: short stacking energy: -329.375 Base-Backbone interact. energy: -2.354 local terms energy: -335.990419 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -90.409 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1107.576698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.576698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.776698 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -279.249 Base-Backbone interact. energy: -1.327 local terms energy: -330.885147 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1019.913236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.513236 (E_RNA) where: Base-Base interactions energy: -617.844 where: short stacking energy: -249.602 Base-Backbone interact. energy: -1.620 local terms energy: -278.048935 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -937.795166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.795166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.795166 (E_RNA) where: Base-Base interactions energy: -528.184 where: short stacking energy: -236.833 Base-Backbone interact. energy: -0.612 local terms energy: -282.999381 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -756.954543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.954543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.354543 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -161.136 Base-Backbone interact. energy: -1.948 local terms energy: -263.398018 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -25.577 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -736.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.384380 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.744 local terms energy: -224.619301 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -33.121 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1413.734519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.734519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.734519 (E_RNA) where: Base-Base interactions energy: -878.876 where: short stacking energy: -389.217 Base-Backbone interact. energy: -1.777 local terms energy: -407.082194 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -121.105 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1378.063582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.063582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.863582 (E_RNA) where: Base-Base interactions energy: -877.957 where: short stacking energy: -373.758 Base-Backbone interact. energy: -0.020 local terms energy: -375.885861 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -99.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1290.158754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.158754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.758754 (E_RNA) where: Base-Base interactions energy: -803.376 where: short stacking energy: -357.899 Base-Backbone interact. energy: 1.538 local terms energy: -374.920175 where: bonds (distance) C4'-P energy: -66.327 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -78.075 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -106.639 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1273.584887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.584887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.584887 (E_RNA) where: Base-Base interactions energy: -762.673 where: short stacking energy: -331.855 Base-Backbone interact. energy: -2.312 local terms energy: -382.600593 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -71.336 flat angles C4'-P-C4' energy: -78.819 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -106.580 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1219.582449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.582449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.182449 (E_RNA) where: Base-Base interactions energy: -785.083 where: short stacking energy: -323.483 Base-Backbone interact. energy: -1.190 local terms energy: -319.909506 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -79.112 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1086.596992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.596992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.396992 (E_RNA) where: Base-Base interactions energy: -644.152 where: short stacking energy: -280.071 Base-Backbone interact. energy: -1.654 local terms energy: -316.591674 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -70.872 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -66.200 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: 374 Temperature: 1.200000 Total energy: -958.774925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.774925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.174925 (E_RNA) where: Base-Base interactions energy: -545.260 where: short stacking energy: -236.490 Base-Backbone interact. energy: -1.228 local terms energy: -291.686590 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1035.975339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.975339 (E_RNA) where: Base-Base interactions energy: -590.928 where: short stacking energy: -251.919 Base-Backbone interact. energy: -0.139 local terms energy: -318.907580 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -67.902 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -771.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.879590 (E_RNA) where: Base-Base interactions energy: -397.483 where: short stacking energy: -188.457 Base-Backbone interact. energy: 2.718 local terms energy: -263.114528 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -70.519 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -34.893 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -740.113909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.113909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.913909 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.833 local terms energy: -246.604411 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1413.273102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.273102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.473102 (E_RNA) where: Base-Base interactions energy: -881.744 where: short stacking energy: -371.932 Base-Backbone interact. energy: -2.767 local terms energy: -400.962480 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -76.229 flat angles C4'-P-C4' energy: -80.849 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -113.673 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1385.918467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.918467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.318467 (E_RNA) where: Base-Base interactions energy: -892.122 where: short stacking energy: -389.510 Base-Backbone interact. energy: -0.796 local terms energy: -372.400665 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -72.156 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -57.877 tors. eta vs tors. theta energy: -109.965 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1285.922592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.922592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.722592 (E_RNA) where: Base-Base interactions energy: -808.381 where: short stacking energy: -352.321 Base-Backbone interact. energy: -1.508 local terms energy: -360.833705 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -94.251 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1277.037389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.037389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.437389 (E_RNA) where: Base-Base interactions energy: -776.558 where: short stacking energy: -340.125 Base-Backbone interact. energy: -0.287 local terms energy: -370.592489 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -77.652 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -101.167 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1227.401472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.401472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.001472 (E_RNA) where: Base-Base interactions energy: -777.573 where: short stacking energy: -322.175 Base-Backbone interact. energy: 1.106 local terms energy: -337.534647 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -88.527 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1084.555561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.555561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.555561 (E_RNA) where: Base-Base interactions energy: -640.017 where: short stacking energy: -271.051 Base-Backbone interact. energy: -2.020 local terms energy: -316.519211 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -74.170 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -66.735 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: 375 Temperature: 1.200000 Total energy: -967.089681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.089681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.889681 (E_RNA) where: Base-Base interactions energy: -571.585 where: short stacking energy: -253.504 Base-Backbone interact. energy: 0.094 local terms energy: -271.399070 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -953.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.020090 (E_RNA) where: Base-Base interactions energy: -539.294 where: short stacking energy: -230.318 Base-Backbone interact. energy: -1.440 local terms energy: -288.286093 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -793.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.966868 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.796 local terms energy: -270.909175 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -37.583 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -758.284748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.284748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.884748 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.406 local terms energy: -233.642862 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1421.175929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.175929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.575929 (E_RNA) where: Base-Base interactions energy: -889.812 where: short stacking energy: -395.080 Base-Backbone interact. energy: -1.917 local terms energy: -399.846580 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -115.288 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1384.811547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.811547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.411547 (E_RNA) where: Base-Base interactions energy: -875.572 where: short stacking energy: -372.340 Base-Backbone interact. energy: -3.288 local terms energy: -383.551748 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -73.963 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -110.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1305.945189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.945189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.345189 (E_RNA) where: Base-Base interactions energy: -806.828 where: short stacking energy: -345.954 Base-Backbone interact. energy: -0.966 local terms energy: -368.550971 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -89.475 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1258.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.539556 (E_RNA) where: Base-Base interactions energy: -767.361 where: short stacking energy: -340.695 Base-Backbone interact. energy: 0.446 local terms energy: -378.624283 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -100.952 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1235.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.614650 (E_RNA) where: Base-Base interactions energy: -757.921 where: short stacking energy: -319.220 Base-Backbone interact. energy: -0.742 local terms energy: -362.951271 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -94.473 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1072.006955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.006955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.206955 (E_RNA) where: Base-Base interactions energy: -627.194 where: short stacking energy: -274.205 Base-Backbone interact. energy: -1.869 local terms energy: -315.144440 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -69.688 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -950.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.613520 (E_RNA) where: Base-Base interactions energy: -536.584 where: short stacking energy: -247.816 Base-Backbone interact. energy: -0.372 local terms energy: -285.657445 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -967.755368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.755368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.355368 (E_RNA) where: Base-Base interactions energy: -562.154 where: short stacking energy: -230.313 Base-Backbone interact. energy: -0.661 local terms energy: -282.540555 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -60.197 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -752.009117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.009117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.209117 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -195.691 Base-Backbone interact. energy: -0.652 local terms energy: -242.466546 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -735.774305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.374305 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.525 local terms energy: -239.719957 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1433.482348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.482348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.682348 (E_RNA) where: Base-Base interactions energy: -897.646 where: short stacking energy: -387.494 Base-Backbone interact. energy: -1.495 local terms energy: -406.541138 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -89.990 flat angles P-C4'-P energy: -58.715 tors. eta vs tors. theta energy: -111.754 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1370.948839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.948839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.348839 (E_RNA) where: Base-Base interactions energy: -855.181 where: short stacking energy: -378.393 Base-Backbone interact. energy: -0.267 local terms energy: -394.900980 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -73.149 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -109.211 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1286.199825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.199825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.399825 (E_RNA) where: Base-Base interactions energy: -786.432 where: short stacking energy: -351.018 Base-Backbone interact. energy: -1.134 local terms energy: -370.833375 where: bonds (distance) C4'-P energy: -64.600 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -98.099 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1267.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.117343 (E_RNA) where: Base-Base interactions energy: -776.642 where: short stacking energy: -330.222 Base-Backbone interact. energy: -0.948 local terms energy: -374.527155 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -106.275 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1219.746339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.746339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.346339 (E_RNA) where: Base-Base interactions energy: -771.136 where: short stacking energy: -309.995 Base-Backbone interact. energy: -1.125 local terms energy: -334.085473 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -95.341 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1040.571786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.571786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.171786 (E_RNA) where: Base-Base interactions energy: -603.718 where: short stacking energy: -276.743 Base-Backbone interact. energy: -1.562 local terms energy: -312.891332 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -955.243931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.243931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.243931 (E_RNA) where: Base-Base interactions energy: -547.093 where: short stacking energy: -244.667 Base-Backbone interact. energy: 1.413 local terms energy: -283.564751 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -54.561 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -947.724987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.724987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.124987 (E_RNA) where: Base-Base interactions energy: -538.549 where: short stacking energy: -239.798 Base-Backbone interact. energy: -0.823 local terms energy: -287.753239 where: bonds (distance) C4'-P energy: -75.296 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -53.148 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -760.266962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.266962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.666962 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.472 local terms energy: -254.118458 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -35.691 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -746.859349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.859349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.259349 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -171.947 Base-Backbone interact. energy: -1.143 local terms energy: -257.545145 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -37.137 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1408.120229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.120229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.520229 (E_RNA) where: Base-Base interactions energy: -884.580 where: short stacking energy: -388.962 Base-Backbone interact. energy: -2.161 local terms energy: -391.779048 where: bonds (distance) C4'-P energy: -63.850 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -117.703 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1361.338414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.338414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.738414 (E_RNA) where: Base-Base interactions energy: -874.267 where: short stacking energy: -380.122 Base-Backbone interact. energy: -0.763 local terms energy: -365.708050 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -84.943 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1293.404062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.204062 (E_RNA) where: Base-Base interactions energy: -812.386 where: short stacking energy: -356.077 Base-Backbone interact. energy: -1.361 local terms energy: -364.456924 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -75.014 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -108.920 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1256.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.176891 (E_RNA) where: Base-Base interactions energy: -755.097 where: short stacking energy: -325.944 Base-Backbone interact. energy: 0.566 local terms energy: -372.646672 where: bonds (distance) C4'-P energy: -75.523 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -91.198 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1205.006128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.006128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.406128 (E_RNA) where: Base-Base interactions energy: -758.672 where: short stacking energy: -305.523 Base-Backbone interact. energy: 0.756 local terms energy: -335.489841 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -51.976 tors. eta vs tors. theta energy: -85.106 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1056.448247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.448247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.648247 (E_RNA) where: Base-Base interactions energy: -647.527 where: short stacking energy: -292.755 Base-Backbone interact. energy: -0.306 local terms energy: -280.816037 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -61.716 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -966.220079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.220079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.420079 (E_RNA) where: Base-Base interactions energy: -549.879 where: short stacking energy: -266.059 Base-Backbone interact. energy: 3.157 local terms energy: -291.698381 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -60.917 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -906.030652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.030652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.630652 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -228.598 Base-Backbone interact. energy: 0.848 local terms energy: -276.125717 where: bonds (distance) C4'-P energy: -70.280 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -52.590 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -750.735983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.735983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.135983 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -193.346 Base-Backbone interact. energy: -1.372 local terms energy: -246.685219 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -33.581 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -734.331497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.331497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131497 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -165.965 Base-Backbone interact. energy: -1.305 local terms energy: -254.966805 where: bonds (distance) C4'-P energy: -58.824 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -22.650 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1428.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.801963 (E_RNA) where: Base-Base interactions energy: -895.760 where: short stacking energy: -395.918 Base-Backbone interact. energy: -1.786 local terms energy: -403.255327 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -79.241 flat angles C4'-P-C4' energy: -86.731 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -119.539 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1362.172622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.172622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.372622 (E_RNA) where: Base-Base interactions energy: -867.760 where: short stacking energy: -360.963 Base-Backbone interact. energy: 3.363 local terms energy: -378.975895 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -101.755 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1266.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.067848 (E_RNA) where: Base-Base interactions energy: -770.130 where: short stacking energy: -330.413 Base-Backbone interact. energy: -0.234 local terms energy: -380.703819 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -109.766 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1255.806480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.806480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.606480 (E_RNA) where: Base-Base interactions energy: -786.309 where: short stacking energy: -339.817 Base-Backbone interact. energy: 0.923 local terms energy: -355.220072 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -91.380 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1197.597580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.597580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.797580 (E_RNA) where: Base-Base interactions energy: -710.059 where: short stacking energy: -291.303 Base-Backbone interact. energy: -1.060 local terms energy: -358.678772 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1005.192708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.192708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.992708 (E_RNA) where: Base-Base interactions energy: -566.815 where: short stacking energy: -254.874 Base-Backbone interact. energy: 1.106 local terms energy: -315.284477 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -45.425 tors. eta vs tors. theta energy: -69.258 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1027.900752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.900752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.300752 (E_RNA) where: Base-Base interactions energy: -585.450 where: short stacking energy: -241.843 Base-Backbone interact. energy: -2.198 local terms energy: -310.652706 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -930.404849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.404849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.004849 (E_RNA) where: Base-Base interactions energy: -533.416 where: short stacking energy: -237.536 Base-Backbone interact. energy: -2.782 local terms energy: -271.807587 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -48.170 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -751.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.439180 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -179.730 Base-Backbone interact. energy: 3.744 local terms energy: -261.529098 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -39.075 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: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -728.667715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.867715 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -172.399 Base-Backbone interact. energy: -1.216 local terms energy: -245.656485 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1435.649053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.649053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.849053 (E_RNA) where: Base-Base interactions energy: -915.798 where: short stacking energy: -409.545 Base-Backbone interact. energy: -1.101 local terms energy: -390.950802 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -87.957 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -120.079 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1361.196181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.196181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.996181 (E_RNA) where: Base-Base interactions energy: -845.377 where: short stacking energy: -353.920 Base-Backbone interact. energy: -1.429 local terms energy: -390.190109 where: bonds (distance) C4'-P energy: -73.486 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1290.387459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.387459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.187459 (E_RNA) where: Base-Base interactions energy: -796.573 where: short stacking energy: -335.918 Base-Backbone interact. energy: -1.921 local terms energy: -376.693626 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -103.877 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1271.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.213607 (E_RNA) where: Base-Base interactions energy: -784.367 where: short stacking energy: -349.665 Base-Backbone interact. energy: 1.476 local terms energy: -373.322857 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -76.670 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -97.115 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1187.999460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.999460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.999460 (E_RNA) where: Base-Base interactions energy: -721.334 where: short stacking energy: -289.260 Base-Backbone interact. energy: -0.013 local terms energy: -340.652443 where: bonds (distance) C4'-P energy: -69.927 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -77.435 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -987.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.801364 (E_RNA) where: Base-Base interactions energy: -579.101 where: short stacking energy: -259.117 Base-Backbone interact. energy: -1.587 local terms energy: -284.113100 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -68.864 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1000.118521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.118521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.318521 (E_RNA) where: Base-Base interactions energy: -583.282 where: short stacking energy: -246.214 Base-Backbone interact. energy: 3.233 local terms energy: -292.270028 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -932.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.004723 (E_RNA) where: Base-Base interactions energy: -519.019 where: short stacking energy: -233.271 Base-Backbone interact. energy: -1.232 local terms energy: -289.753127 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -49.011 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -758.706980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.706980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.506980 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.971 local terms energy: -249.917742 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -37.862 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -718.824062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.824062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424062 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.731 local terms energy: -219.092869 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1420.166402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.166402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.566402 (E_RNA) where: Base-Base interactions energy: -913.692 where: short stacking energy: -399.694 Base-Backbone interact. energy: -3.632 local terms energy: -382.242583 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -87.107 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -110.946 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1352.381314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.381314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.381314 (E_RNA) where: Base-Base interactions energy: -839.907 where: short stacking energy: -354.152 Base-Backbone interact. energy: -2.019 local terms energy: -384.455307 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -84.317 flat angles P-C4'-P energy: -65.835 tors. eta vs tors. theta energy: -102.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1276.659350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.259350 (E_RNA) where: Base-Base interactions energy: -818.231 where: short stacking energy: -335.380 Base-Backbone interact. energy: 1.942 local terms energy: -346.969918 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -91.650 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1252.749984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.749984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.549984 (E_RNA) where: Base-Base interactions energy: -786.809 where: short stacking energy: -342.451 Base-Backbone interact. energy: 1.738 local terms energy: -352.478426 where: bonds (distance) C4'-P energy: -69.293 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -86.793 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1189.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.674917 (E_RNA) where: Base-Base interactions energy: -721.046 where: short stacking energy: -310.151 Base-Backbone interact. energy: -1.359 local terms energy: -339.270057 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -90.717 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -997.059470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.059470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.259470 (E_RNA) where: Base-Base interactions energy: -568.405 where: short stacking energy: -251.414 Base-Backbone interact. energy: -2.383 local terms energy: -298.471284 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -66.311 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1018.016136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.016136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.216136 (E_RNA) where: Base-Base interactions energy: -597.314 where: short stacking energy: -252.877 Base-Backbone interact. energy: 0.136 local terms energy: -293.037924 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -915.323889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.323889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.123889 (E_RNA) where: Base-Base interactions energy: -507.320 where: short stacking energy: -232.077 Base-Backbone interact. energy: 1.014 local terms energy: -284.818043 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -753.075100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.075100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.875100 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -167.803 Base-Backbone interact. energy: -1.190 local terms energy: -226.452463 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -20.451 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -736.226192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.226192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.626192 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.213 local terms energy: -260.204952 where: bonds (distance) C4'-P energy: -70.419 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -31.628 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: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1432.901317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.901317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.101317 (E_RNA) where: Base-Base interactions energy: -909.784 where: short stacking energy: -382.449 Base-Backbone interact. energy: 3.524 local terms energy: -398.841544 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -75.462 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -115.780 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1351.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.275506 (E_RNA) where: Base-Base interactions energy: -846.335 where: short stacking energy: -351.236 Base-Backbone interact. energy: -2.814 local terms energy: -374.125897 where: bonds (distance) C4'-P energy: -62.269 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -100.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1301.055529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.055529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.655529 (E_RNA) where: Base-Base interactions energy: -812.644 where: short stacking energy: -363.919 Base-Backbone interact. energy: 0.117 local terms energy: -375.128673 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -117.543 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1239.944615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.944615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.344615 (E_RNA) where: Base-Base interactions energy: -775.527 where: short stacking energy: -320.324 Base-Backbone interact. energy: -1.090 local terms energy: -351.727695 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -98.595 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1229.685706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.685706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.085706 (E_RNA) where: Base-Base interactions energy: -747.988 where: short stacking energy: -311.215 Base-Backbone interact. energy: -1.881 local terms energy: -350.217247 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -79.485 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1001.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.614129 (E_RNA) where: Base-Base interactions energy: -567.719 where: short stacking energy: -248.075 Base-Backbone interact. energy: -1.144 local terms energy: -304.751226 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -75.276 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -63.143 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: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1032.592255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.592255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.392255 (E_RNA) where: Base-Base interactions energy: -603.198 where: short stacking energy: -251.250 Base-Backbone interact. energy: 2.347 local terms energy: -307.540556 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -909.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.281317 (E_RNA) where: Base-Base interactions energy: -521.331 where: short stacking energy: -224.394 Base-Backbone interact. energy: -0.004 local terms energy: -259.945824 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -759.548803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.548803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.148803 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -183.705 Base-Backbone interact. energy: 5.339 local terms energy: -257.114800 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -26.824 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -732.910426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.910426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.710426 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.025 local terms energy: -255.884115 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -23.424 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1421.140999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.140999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.940999 (E_RNA) where: Base-Base interactions energy: -891.412 where: short stacking energy: -380.602 Base-Backbone interact. energy: -1.449 local terms energy: -404.080128 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -60.607 tors. eta vs tors. theta energy: -115.791 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1370.468713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.268713 (E_RNA) where: Base-Base interactions energy: -866.192 where: short stacking energy: -354.258 Base-Backbone interact. energy: -1.809 local terms energy: -378.267571 where: bonds (distance) C4'-P energy: -72.461 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1313.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.236286 (E_RNA) where: Base-Base interactions energy: -802.497 where: short stacking energy: -363.083 Base-Backbone interact. energy: -0.543 local terms energy: -395.196730 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -88.266 flat angles P-C4'-P energy: -61.204 tors. eta vs tors. theta energy: -108.952 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1252.816006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.816006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.816006 (E_RNA) where: Base-Base interactions energy: -792.553 where: short stacking energy: -334.952 Base-Backbone interact. energy: -0.229 local terms energy: -334.033583 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -71.080 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -91.604 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1223.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.942793 (E_RNA) where: Base-Base interactions energy: -773.052 where: short stacking energy: -304.800 Base-Backbone interact. energy: -0.522 local terms energy: -334.369481 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -87.922 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1024.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.825414 (E_RNA) where: Base-Base interactions energy: -603.726 where: short stacking energy: -256.015 Base-Backbone interact. energy: -0.421 local terms energy: -292.678167 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -955.194781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.194781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.994781 (E_RNA) where: Base-Base interactions energy: -557.036 where: short stacking energy: -243.988 Base-Backbone interact. energy: 2.052 local terms energy: -276.010814 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -910.753948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.753948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.553948 (E_RNA) where: Base-Base interactions energy: -515.381 where: short stacking energy: -223.058 Base-Backbone interact. energy: 0.938 local terms energy: -272.110042 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -771.793005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.793005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.193005 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.644 local terms energy: -252.204244 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -38.266 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -759.693446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.693446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.293446 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -180.548 Base-Backbone interact. energy: 0.642 local terms energy: -265.067208 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -35.106 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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1400.791549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.791549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.791549 (E_RNA) where: Base-Base interactions energy: -877.045 where: short stacking energy: -385.018 Base-Backbone interact. energy: -1.330 local terms energy: -396.416207 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -115.233 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1384.785502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.785502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.385502 (E_RNA) where: Base-Base interactions energy: -861.851 where: short stacking energy: -373.043 Base-Backbone interact. energy: -2.158 local terms energy: -398.376012 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1301.006812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.006812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.806812 (E_RNA) where: Base-Base interactions energy: -813.217 where: short stacking energy: -370.302 Base-Backbone interact. energy: -0.280 local terms energy: -372.309227 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -111.171 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1276.931774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.931774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.131774 (E_RNA) where: Base-Base interactions energy: -791.984 where: short stacking energy: -339.460 Base-Backbone interact. energy: -1.197 local terms energy: -355.950736 where: bonds (distance) C4'-P energy: -67.698 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -85.308 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -98.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1192.862671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.662671 (E_RNA) where: Base-Base interactions energy: -745.596 where: short stacking energy: -296.679 Base-Backbone interact. energy: -2.089 local terms energy: -329.977858 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -87.569 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1073.318401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.318401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.718401 (E_RNA) where: Base-Base interactions energy: -641.869 where: short stacking energy: -268.529 Base-Backbone interact. energy: -0.402 local terms energy: -310.446920 where: bonds (distance) C4'-P energy: -66.926 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -73.662 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -959.070381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.070381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.670381 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -240.226 Base-Backbone interact. energy: 5.121 local terms energy: -312.211898 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -76.716 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -58.794 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -930.876180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.876180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.676180 (E_RNA) where: Base-Base interactions energy: -532.099 where: short stacking energy: -223.288 Base-Backbone interact. energy: 0.228 local terms energy: -274.805092 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -65.865 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -777.024128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.024128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.824128 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -212.787 Base-Backbone interact. energy: 0.343 local terms energy: -229.097705 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -38.984 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -736.221373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.221373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.621373 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -171.280 Base-Backbone interact. energy: 1.724 local terms energy: -227.257808 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -32.025 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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1407.187224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.187224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.387224 (E_RNA) where: Base-Base interactions energy: -888.996 where: short stacking energy: -390.463 Base-Backbone interact. energy: -1.014 local terms energy: -389.377104 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -83.414 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -113.222 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1389.277847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.277847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.477847 (E_RNA) where: Base-Base interactions energy: -882.471 where: short stacking energy: -355.979 Base-Backbone interact. energy: -2.716 local terms energy: -385.291109 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -105.261 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1283.392366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.392366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.992366 (E_RNA) where: Base-Base interactions energy: -796.734 where: short stacking energy: -347.617 Base-Backbone interact. energy: -1.015 local terms energy: -372.243285 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -102.047 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1264.766295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.766295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.166295 (E_RNA) where: Base-Base interactions energy: -766.708 where: short stacking energy: -329.455 Base-Backbone interact. energy: -1.540 local terms energy: -366.918660 where: bonds (distance) C4'-P energy: -71.275 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -100.055 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1215.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.858259 (E_RNA) where: Base-Base interactions energy: -764.604 where: short stacking energy: -329.497 Base-Backbone interact. energy: -2.101 local terms energy: -335.153422 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -74.751 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -88.845 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1063.487356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.487356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.487356 (E_RNA) where: Base-Base interactions energy: -628.173 where: short stacking energy: -261.764 Base-Backbone interact. energy: 1.463 local terms energy: -310.777757 where: bonds (distance) C4'-P energy: -70.009 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -48.767 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -943.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.997566 (E_RNA) where: Base-Base interactions energy: -527.460 where: short stacking energy: -242.941 Base-Backbone interact. energy: 4.677 local terms energy: -307.214502 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -65.731 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -909.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.781399 (E_RNA) where: Base-Base interactions energy: -527.373 where: short stacking energy: -207.496 Base-Backbone interact. energy: 0.018 local terms energy: -258.426377 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -756.005677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.005677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.405677 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -197.337 Base-Backbone interact. energy: 4.017 local terms energy: -249.222319 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -23.820 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -721.919450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.919450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319450 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.297 local terms energy: -214.088992 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -24.540 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: 386 Temperature: 0.900000 Total energy: -1423.590733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.590733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.990733 (E_RNA) where: Base-Base interactions energy: -912.085 where: short stacking energy: -370.576 Base-Backbone interact. energy: -2.301 local terms energy: -388.604443 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -109.986 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1381.738812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.738812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.938812 (E_RNA) where: Base-Base interactions energy: -875.333 where: short stacking energy: -376.538 Base-Backbone interact. energy: -1.338 local terms energy: -377.267584 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -85.053 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -108.701 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1312.990895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.990895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.390895 (E_RNA) where: Base-Base interactions energy: -798.559 where: short stacking energy: -341.436 Base-Backbone interact. energy: -1.652 local terms energy: -383.179794 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -100.165 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1265.142530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.142530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.342530 (E_RNA) where: Base-Base interactions energy: -789.306 where: short stacking energy: -364.175 Base-Backbone interact. energy: -1.532 local terms energy: -364.504478 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -107.354 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1197.254169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.254169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.654169 (E_RNA) where: Base-Base interactions energy: -737.142 where: short stacking energy: -305.708 Base-Backbone interact. energy: -2.669 local terms energy: -345.842630 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -92.648 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1074.969294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.969294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.569294 (E_RNA) where: Base-Base interactions energy: -656.159 where: short stacking energy: -272.429 Base-Backbone interact. energy: -3.164 local terms energy: -293.245855 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -54.011 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -974.682076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.682076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.282076 (E_RNA) where: Base-Base interactions energy: -551.864 where: short stacking energy: -250.905 Base-Backbone interact. energy: 0.336 local terms energy: -300.754583 where: bonds (distance) C4'-P energy: -63.304 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -65.846 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -885.073332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.073332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.873332 (E_RNA) where: Base-Base interactions energy: -510.530 where: short stacking energy: -235.907 Base-Backbone interact. energy: 1.826 local terms energy: -261.169642 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -770.627943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.627943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.027943 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.002 local terms energy: -248.624065 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -36.179 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -713.895863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.895863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295863 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -162.794 Base-Backbone interact. energy: 4.679 local terms energy: -238.114541 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -22.647 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1424.736108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.736108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.536108 (E_RNA) where: Base-Base interactions energy: -894.411 where: short stacking energy: -366.723 Base-Backbone interact. energy: -2.267 local terms energy: -403.857923 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -76.900 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -111.974 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1385.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.587782 (E_RNA) where: Base-Base interactions energy: -872.451 where: short stacking energy: -387.229 Base-Backbone interact. energy: -2.799 local terms energy: -386.337261 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -113.946 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1307.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.482922 (E_RNA) where: Base-Base interactions energy: -795.625 where: short stacking energy: -355.780 Base-Backbone interact. energy: -1.912 local terms energy: -385.945806 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -111.153 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1264.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.835956 (E_RNA) where: Base-Base interactions energy: -784.134 where: short stacking energy: -355.309 Base-Backbone interact. energy: -0.326 local terms energy: -370.376377 where: bonds (distance) C4'-P energy: -59.780 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -74.567 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -108.878 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1178.221990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.221990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.021990 (E_RNA) where: Base-Base interactions energy: -726.599 where: short stacking energy: -306.340 Base-Backbone interact. energy: 0.647 local terms energy: -337.070671 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -71.371 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -81.525 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1109.084805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.084805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.284805 (E_RNA) where: Base-Base interactions energy: -673.065 where: short stacking energy: -280.939 Base-Backbone interact. energy: 0.852 local terms energy: -309.071379 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -66.952 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -75.508 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: 387 Temperature: 1.200000 Total energy: -1005.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.151999 (E_RNA) where: Base-Base interactions energy: -586.219 where: short stacking energy: -243.530 Base-Backbone interact. energy: -1.172 local terms energy: -295.761319 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -50.803 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -776.700197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.700197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.100197 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -188.871 Base-Backbone interact. energy: 0.157 local terms energy: -248.365547 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -29.156 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -881.754608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.754608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.754608 (E_RNA) where: Base-Base interactions energy: -497.601 where: short stacking energy: -232.127 Base-Backbone interact. energy: 2.336 local terms energy: -278.488844 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -57.083 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -734.857695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.857695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.057695 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.080 local terms energy: -237.932148 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -70.475 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1418.841263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.841263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.641263 (E_RNA) where: Base-Base interactions energy: -888.495 where: short stacking energy: -353.501 Base-Backbone interact. energy: -1.901 local terms energy: -404.245315 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -61.472 tors. eta vs tors. theta energy: -109.754 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1368.107806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.107806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.907806 (E_RNA) where: Base-Base interactions energy: -857.396 where: short stacking energy: -361.346 Base-Backbone interact. energy: -0.969 local terms energy: -385.543208 where: bonds (distance) C4'-P energy: -71.849 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -82.169 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -107.687 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1319.672347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.672347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.672347 (E_RNA) where: Base-Base interactions energy: -825.036 where: short stacking energy: -355.192 Base-Backbone interact. energy: 0.234 local terms energy: -368.870781 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -71.697 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1265.320233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.320233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.120233 (E_RNA) where: Base-Base interactions energy: -800.017 where: short stacking energy: -345.972 Base-Backbone interact. energy: -0.298 local terms energy: -358.805353 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -111.003 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1159.557391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.557391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.557391 (E_RNA) where: Base-Base interactions energy: -701.081 where: short stacking energy: -293.226 Base-Backbone interact. energy: 0.960 local terms energy: -333.436285 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -80.703 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1135.272980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.272980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.272980 (E_RNA) where: Base-Base interactions energy: -701.487 where: short stacking energy: -308.801 Base-Backbone interact. energy: -1.530 local terms energy: -324.256166 where: bonds (distance) C4'-P energy: -62.800 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -995.635442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.635442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.435442 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -264.151 Base-Backbone interact. energy: -0.250 local terms energy: -294.247437 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -795.280787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.880787 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.654 local terms energy: -271.591475 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -856.378967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.378967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.178967 (E_RNA) where: Base-Base interactions energy: -476.647 where: short stacking energy: -216.341 Base-Backbone interact. energy: -2.572 local terms energy: -261.960315 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -42.136 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -718.987403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587403 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.896 local terms energy: -235.943908 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -68.303 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1394.889839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.889839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.889839 (E_RNA) where: Base-Base interactions energy: -890.020 where: short stacking energy: -366.105 Base-Backbone interact. energy: -2.105 local terms energy: -376.765087 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -76.126 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -104.750 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1396.204998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.204998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.004998 (E_RNA) where: Base-Base interactions energy: -873.803 where: short stacking energy: -370.511 Base-Backbone interact. energy: -3.742 local terms energy: -394.459752 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1298.539930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.539930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.539930 (E_RNA) where: Base-Base interactions energy: -800.621 where: short stacking energy: -351.576 Base-Backbone interact. energy: 1.646 local terms energy: -373.564759 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -82.115 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -106.975 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1252.939924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.939924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.539924 (E_RNA) where: Base-Base interactions energy: -761.637 where: short stacking energy: -339.282 Base-Backbone interact. energy: 0.723 local terms energy: -378.625900 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -105.107 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1162.507058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.507058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.907058 (E_RNA) where: Base-Base interactions energy: -705.570 where: short stacking energy: -277.128 Base-Backbone interact. energy: 1.221 local terms energy: -328.557768 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1136.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.794020 (E_RNA) where: Base-Base interactions energy: -686.034 where: short stacking energy: -306.634 Base-Backbone interact. energy: -0.534 local terms energy: -340.226722 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -84.252 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -984.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.517924 (E_RNA) where: Base-Base interactions energy: -557.450 where: short stacking energy: -261.348 Base-Backbone interact. energy: 0.983 local terms energy: -304.051035 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -65.586 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -878.667259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.667259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467259 (E_RNA) where: Base-Base interactions energy: -486.160 where: short stacking energy: -228.128 Base-Backbone interact. energy: 0.035 local terms energy: -286.342359 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -73.169 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -56.260 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: 389 Temperature: 1.300000 Total energy: -772.146858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.146858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.746858 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -184.552 Base-Backbone interact. energy: 1.258 local terms energy: -276.169440 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -39.588 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -744.178367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.178367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.178367 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -175.240 Base-Backbone interact. energy: 2.182 local terms energy: -238.642682 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.558 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: 390 Temperature: 0.900000 Total energy: -1417.286263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.286263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.086263 (E_RNA) where: Base-Base interactions energy: -920.629 where: short stacking energy: -394.084 Base-Backbone interact. energy: -2.608 local terms energy: -369.849090 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -113.431 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: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1385.722846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.722846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.722846 (E_RNA) where: Base-Base interactions energy: -858.676 where: short stacking energy: -365.976 Base-Backbone interact. energy: -0.831 local terms energy: -400.215802 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -76.258 flat angles C4'-P-C4' energy: -81.699 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -108.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1267.697142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.497142 (E_RNA) where: Base-Base interactions energy: -790.862 where: short stacking energy: -349.763 Base-Backbone interact. energy: -0.221 local terms energy: -361.413825 where: bonds (distance) C4'-P energy: -69.089 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -101.226 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1272.417834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.417834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.417834 (E_RNA) where: Base-Base interactions energy: -779.302 where: short stacking energy: -318.624 Base-Backbone interact. energy: -2.233 local terms energy: -364.882627 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -72.230 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -96.128 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1186.741890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.741890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.341890 (E_RNA) where: Base-Base interactions energy: -727.903 where: short stacking energy: -316.875 Base-Backbone interact. energy: -2.876 local terms energy: -342.563288 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -86.555 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -84.030 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1133.449362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.449362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.849362 (E_RNA) where: Base-Base interactions energy: -673.826 where: short stacking energy: -286.717 Base-Backbone interact. energy: 2.069 local terms energy: -332.092557 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -49.120 tors. eta vs tors. theta energy: -67.327 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -949.053243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.453243 (E_RNA) where: Base-Base interactions energy: -542.575 where: short stacking energy: -243.427 Base-Backbone interact. energy: -0.856 local terms energy: -276.022395 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -858.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.411758 (E_RNA) where: Base-Base interactions energy: -470.640 where: short stacking energy: -233.216 Base-Backbone interact. energy: -0.973 local terms energy: -271.799284 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -47.581 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -771.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.985376 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -180.104 Base-Backbone interact. energy: -0.739 local terms energy: -257.367179 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -65.410 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -38.996 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -734.838311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.838311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.238311 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -188.267 Base-Backbone interact. energy: 0.482 local terms energy: -225.660631 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -34.523 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: 391 Temperature: 0.900000 Total energy: -1430.701293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.701293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.501293 (E_RNA) where: Base-Base interactions energy: -904.124 where: short stacking energy: -375.344 Base-Backbone interact. energy: -3.186 local terms energy: -399.192132 where: bonds (distance) C4'-P energy: -68.519 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -63.046 tors. eta vs tors. theta energy: -110.653 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1374.159974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.159974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.559974 (E_RNA) where: Base-Base interactions energy: -853.572 where: short stacking energy: -375.046 Base-Backbone interact. energy: -3.197 local terms energy: -387.790946 where: bonds (distance) C4'-P energy: -70.641 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -85.759 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -106.883 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1298.794378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.794378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.194378 (E_RNA) where: Base-Base interactions energy: -807.625 where: short stacking energy: -367.620 Base-Backbone interact. energy: 0.610 local terms energy: -380.178943 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -58.640 tors. eta vs tors. theta energy: -112.946 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1257.031324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.031324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.831324 (E_RNA) where: Base-Base interactions energy: -767.926 where: short stacking energy: -334.909 Base-Backbone interact. energy: -3.464 local terms energy: -361.441017 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -93.852 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1194.705897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.705897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.305897 (E_RNA) where: Base-Base interactions energy: -731.143 where: short stacking energy: -312.303 Base-Backbone interact. energy: -0.851 local terms energy: -349.312318 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -96.067 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1143.862550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.862550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.862550 (E_RNA) where: Base-Base interactions energy: -680.441 where: short stacking energy: -290.289 Base-Backbone interact. energy: -3.059 local terms energy: -334.363277 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -85.683 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: 391 Temperature: 1.200000 Total energy: -1004.025072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.025072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.025072 (E_RNA) where: Base-Base interactions energy: -572.300 where: short stacking energy: -254.963 Base-Backbone interact. energy: 0.284 local terms energy: -306.009202 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -67.812 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -801.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.923207 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -202.953 Base-Backbone interact. energy: -1.624 local terms energy: -247.149592 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -755.919470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.919470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.119470 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -195.584 Base-Backbone interact. energy: -2.222 local terms energy: -242.067822 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -741.443862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.443862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.643862 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -184.337 Base-Backbone interact. energy: -1.304 local terms energy: -240.777847 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1411.111997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.111997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.111997 (E_RNA) where: Base-Base interactions energy: -880.886 where: short stacking energy: -390.315 Base-Backbone interact. energy: -1.757 local terms energy: -402.468209 where: bonds (distance) C4'-P energy: -80.697 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -112.467 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1377.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.037156 (E_RNA) where: Base-Base interactions energy: -852.848 where: short stacking energy: -349.688 Base-Backbone interact. energy: -3.020 local terms energy: -394.168953 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -74.979 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -103.588 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1296.047966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.047966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.447966 (E_RNA) where: Base-Base interactions energy: -796.137 where: short stacking energy: -352.474 Base-Backbone interact. energy: 4.099 local terms energy: -392.409704 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -108.596 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1286.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.122825 (E_RNA) where: Base-Base interactions energy: -790.432 where: short stacking energy: -331.221 Base-Backbone interact. energy: -1.733 local terms energy: -364.958508 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -75.086 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -98.871 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1162.695122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.695122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.895122 (E_RNA) where: Base-Base interactions energy: -700.544 where: short stacking energy: -285.523 Base-Backbone interact. energy: 0.077 local terms energy: -334.428127 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -83.550 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1132.356019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.356019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.156019 (E_RNA) where: Base-Base interactions energy: -676.888 where: short stacking energy: -306.336 Base-Backbone interact. energy: -1.209 local terms energy: -339.058708 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1003.969275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.969275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.369275 (E_RNA) where: Base-Base interactions energy: -557.267 where: short stacking energy: -232.490 Base-Backbone interact. energy: -0.457 local terms energy: -316.644964 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -794.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.692106 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -202.886 Base-Backbone interact. energy: -1.208 local terms energy: -246.256152 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -29.557 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: 392 Temperature: 1.300000 Total energy: -760.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.836650 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -180.496 Base-Backbone interact. energy: 0.575 local terms energy: -261.292967 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -24.921 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -736.431535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.431535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.831535 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -180.515 Base-Backbone interact. energy: 1.815 local terms energy: -230.711017 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -18.419 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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1410.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.640420 (E_RNA) where: Base-Base interactions energy: -901.018 where: short stacking energy: -396.013 Base-Backbone interact. energy: -1.163 local terms energy: -378.459125 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -114.233 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: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1381.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.795444 (E_RNA) where: Base-Base interactions energy: -849.567 where: short stacking energy: -361.114 Base-Backbone interact. energy: -0.278 local terms energy: -401.950404 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -93.689 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -115.678 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1283.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.408973 (E_RNA) where: Base-Base interactions energy: -790.635 where: short stacking energy: -348.980 Base-Backbone interact. energy: -0.647 local terms energy: -380.127400 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -75.110 flat angles C4'-P-C4' energy: -84.344 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -106.475 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1269.160885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.560885 (E_RNA) where: Base-Base interactions energy: -783.965 where: short stacking energy: -335.719 Base-Backbone interact. energy: 2.087 local terms energy: -357.682595 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -77.146 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -102.834 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1130.430149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.430149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.630149 (E_RNA) where: Base-Base interactions energy: -658.464 where: short stacking energy: -282.746 Base-Backbone interact. energy: -1.809 local terms energy: -342.357515 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1142.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.871010 (E_RNA) where: Base-Base interactions energy: -714.814 where: short stacking energy: -300.492 Base-Backbone interact. energy: -0.892 local terms energy: -311.165187 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -981.106431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.106431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.106431 (E_RNA) where: Base-Base interactions energy: -551.213 where: short stacking energy: -246.973 Base-Backbone interact. energy: -1.166 local terms energy: -302.727204 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -783.206985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.206985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.806985 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -201.070 Base-Backbone interact. energy: 0.166 local terms energy: -264.676941 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -74.190 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -741.334236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.334236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.534236 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -182.315 Base-Backbone interact. energy: 2.560 local terms energy: -250.576356 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -712.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302688 (E_RNA) where: Base-Base interactions energy: -362.134 where: short stacking energy: -174.021 Base-Backbone interact. energy: -1.292 local terms energy: -237.876849 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -44.093 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1410.121499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.121499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.321499 (E_RNA) where: Base-Base interactions energy: -890.106 where: short stacking energy: -388.050 Base-Backbone interact. energy: -0.977 local terms energy: -391.238072 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -71.950 flat angles C4'-P-C4' energy: -84.464 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -103.071 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1380.165563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.165563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.365563 (E_RNA) where: Base-Base interactions energy: -865.233 where: short stacking energy: -363.234 Base-Backbone interact. energy: -2.497 local terms energy: -384.636045 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -104.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1284.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.970353 (E_RNA) where: Base-Base interactions energy: -791.512 where: short stacking energy: -359.510 Base-Backbone interact. energy: 0.166 local terms energy: -377.625037 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -104.129 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1262.611373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.611373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.011373 (E_RNA) where: Base-Base interactions energy: -782.021 where: short stacking energy: -340.963 Base-Backbone interact. energy: 1.187 local terms energy: -352.177655 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -97.692 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1120.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.538409 (E_RNA) where: Base-Base interactions energy: -669.055 where: short stacking energy: -296.199 Base-Backbone interact. energy: -0.317 local terms energy: -321.166891 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1138.795185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.795185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.795185 (E_RNA) where: Base-Base interactions energy: -721.883 where: short stacking energy: -298.606 Base-Backbone interact. energy: -0.471 local terms energy: -308.440847 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -68.122 flat angles P-C4'-P energy: -43.965 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -994.855707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.855707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.855707 (E_RNA) where: Base-Base interactions energy: -549.296 where: short stacking energy: -242.250 Base-Backbone interact. energy: -0.143 local terms energy: -319.415794 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -834.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.698858 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -185.381 Base-Backbone interact. energy: 9.404 local terms energy: -286.440467 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -36.795 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -769.990571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.990571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.390571 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -191.648 Base-Backbone interact. energy: -1.212 local terms energy: -235.263172 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -42.876 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -721.019853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.019853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619853 (E_RNA) where: Base-Base interactions energy: -357.969 where: short stacking energy: -154.800 Base-Backbone interact. energy: 0.079 local terms energy: -249.729135 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -45.677 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1423.252151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.252151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.652151 (E_RNA) where: Base-Base interactions energy: -894.602 where: short stacking energy: -365.359 Base-Backbone interact. energy: -1.821 local terms energy: -397.228942 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -75.733 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -63.790 tors. eta vs tors. theta energy: -106.795 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1373.061277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.061277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.661277 (E_RNA) where: Base-Base interactions energy: -863.288 where: short stacking energy: -358.561 Base-Backbone interact. energy: -2.773 local terms energy: -384.600511 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -103.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1265.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.152762 (E_RNA) where: Base-Base interactions energy: -781.852 where: short stacking energy: -341.380 Base-Backbone interact. energy: 1.032 local terms energy: -369.332269 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -74.393 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -99.180 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1259.999259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.999259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.199259 (E_RNA) where: Base-Base interactions energy: -780.944 where: short stacking energy: -319.577 Base-Backbone interact. energy: -2.040 local terms energy: -349.215540 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -68.157 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1171.442117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.642117 (E_RNA) where: Base-Base interactions energy: -719.699 where: short stacking energy: -290.230 Base-Backbone interact. energy: -1.801 local terms energy: -322.142140 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1137.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.815108 (E_RNA) where: Base-Base interactions energy: -705.341 where: short stacking energy: -314.260 Base-Backbone interact. energy: -1.383 local terms energy: -319.091154 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -90.485 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1003.785085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.785085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.585085 (E_RNA) where: Base-Base interactions energy: -563.355 where: short stacking energy: -247.868 Base-Backbone interact. energy: -1.016 local terms energy: -315.213810 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -835.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.581707 (E_RNA) where: Base-Base interactions energy: -448.101 where: short stacking energy: -201.725 Base-Backbone interact. energy: -1.423 local terms energy: -271.057804 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -38.847 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -745.400074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.400074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.000074 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -183.195 Base-Backbone interact. energy: 4.224 local terms energy: -257.447480 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -27.910 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -718.594208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.594208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.594208 (E_RNA) where: Base-Base interactions energy: -364.287 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.794 local terms energy: -245.512419 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -24.878 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1422.220248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.220248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.220248 (E_RNA) where: Base-Base interactions energy: -888.492 where: short stacking energy: -374.875 Base-Backbone interact. energy: -1.922 local terms energy: -405.807017 where: bonds (distance) C4'-P energy: -81.748 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -60.491 tors. eta vs tors. theta energy: -116.975 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1403.528980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.528980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.128980 (E_RNA) where: Base-Base interactions energy: -890.190 where: short stacking energy: -379.842 Base-Backbone interact. energy: -1.965 local terms energy: -388.973826 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -108.780 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1296.167926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.167926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.567926 (E_RNA) where: Base-Base interactions energy: -795.085 where: short stacking energy: -344.022 Base-Backbone interact. energy: -1.649 local terms energy: -378.833744 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -61.349 tors. eta vs tors. theta energy: -105.774 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1251.514662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.514662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.314662 (E_RNA) where: Base-Base interactions energy: -774.600 where: short stacking energy: -344.096 Base-Backbone interact. energy: -0.119 local terms energy: -361.595856 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -56.105 tors. eta vs tors. theta energy: -90.895 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1180.920887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.920887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.320887 (E_RNA) where: Base-Base interactions energy: -710.251 where: short stacking energy: -299.340 Base-Backbone interact. energy: 0.105 local terms energy: -341.174774 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1107.331585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.331585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.131585 (E_RNA) where: Base-Base interactions energy: -673.712 where: short stacking energy: -275.033 Base-Backbone interact. energy: -0.711 local terms energy: -317.708310 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -988.872025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.872025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.072025 (E_RNA) where: Base-Base interactions energy: -560.515 where: short stacking energy: -235.723 Base-Backbone interact. energy: 2.392 local terms energy: -302.948779 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -812.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.388361 (E_RNA) where: Base-Base interactions energy: -459.365 where: short stacking energy: -203.937 Base-Backbone interact. energy: 6.884 local terms energy: -246.907808 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -747.843379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.843379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.243379 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -188.217 Base-Backbone interact. energy: -0.893 local terms energy: -246.106344 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -33.555 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -726.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.627584 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.509 local terms energy: -242.112554 where: bonds (distance) C4'-P energy: -76.114 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -22.435 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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1418.014196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.014196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.214196 (E_RNA) where: Base-Base interactions energy: -880.879 where: short stacking energy: -370.885 Base-Backbone interact. energy: -1.042 local terms energy: -408.293224 where: bonds (distance) C4'-P energy: -75.976 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -84.746 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -110.657 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1398.462890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.462890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.062890 (E_RNA) where: Base-Base interactions energy: -890.259 where: short stacking energy: -367.001 Base-Backbone interact. energy: 1.512 local terms energy: -387.316442 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -76.277 flat angles P-C4'-P energy: -66.943 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1313.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.179225 (E_RNA) where: Base-Base interactions energy: -813.580 where: short stacking energy: -334.806 Base-Backbone interact. energy: -1.843 local terms energy: -368.755896 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -79.911 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -101.298 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1219.643179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.643179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.443179 (E_RNA) where: Base-Base interactions energy: -749.858 where: short stacking energy: -341.096 Base-Backbone interact. energy: -0.135 local terms energy: -354.450377 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -97.196 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1149.303120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.303120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.503120 (E_RNA) where: Base-Base interactions energy: -684.115 where: short stacking energy: -286.933 Base-Backbone interact. energy: -0.406 local terms energy: -336.982724 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -79.968 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1074.238107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.238107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.038107 (E_RNA) where: Base-Base interactions energy: -644.547 where: short stacking energy: -280.607 Base-Backbone interact. energy: -1.091 local terms energy: -313.400902 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -980.113139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.113139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.113139 (E_RNA) where: Base-Base interactions energy: -550.804 where: short stacking energy: -246.147 Base-Backbone interact. energy: 0.610 local terms energy: -303.919209 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -61.853 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -792.383886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.383886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.583886 (E_RNA) where: Base-Base interactions energy: -409.020 where: short stacking energy: -198.294 Base-Backbone interact. energy: -2.009 local terms energy: -271.555529 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -757.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.050604 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -184.442 Base-Backbone interact. energy: -0.516 local terms energy: -251.989714 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -28.635 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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -737.246588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.246588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.846588 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -172.682 Base-Backbone interact. energy: -1.849 local terms energy: -232.326342 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -23.302 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: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1430.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.665986 (E_RNA) where: Base-Base interactions energy: -895.695 where: short stacking energy: -376.864 Base-Backbone interact. energy: 2.425 local terms energy: -407.395775 where: bonds (distance) C4'-P energy: -73.364 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -90.331 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -112.004 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1411.308384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.308384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.308384 (E_RNA) where: Base-Base interactions energy: -889.834 where: short stacking energy: -368.612 Base-Backbone interact. energy: -1.567 local terms energy: -393.907968 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -65.099 tors. eta vs tors. theta energy: -105.815 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1290.426205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.426205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.826205 (E_RNA) where: Base-Base interactions energy: -789.336 where: short stacking energy: -334.478 Base-Backbone interact. energy: 1.074 local terms energy: -372.564383 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -75.591 flat angles C4'-P-C4' energy: -77.670 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -98.490 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1250.237713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.237713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.237713 (E_RNA) where: Base-Base interactions energy: -786.777 where: short stacking energy: -328.446 Base-Backbone interact. energy: -0.650 local terms energy: -354.810752 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -95.171 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1129.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.970413 (E_RNA) where: Base-Base interactions energy: -686.296 where: short stacking energy: -294.197 Base-Backbone interact. energy: 0.674 local terms energy: -314.348716 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1094.026804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.026804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.026804 (E_RNA) where: Base-Base interactions energy: -664.731 where: short stacking energy: -285.159 Base-Backbone interact. energy: -0.985 local terms energy: -320.310838 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -48.784 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -996.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.262935 (E_RNA) where: Base-Base interactions energy: -557.303 where: short stacking energy: -255.604 Base-Backbone interact. energy: 2.309 local terms energy: -313.268487 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -76.754 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -799.042552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.042552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.642552 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -192.167 Base-Backbone interact. energy: -0.634 local terms energy: -284.654579 where: bonds (distance) C4'-P energy: -72.636 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -746.972631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.972631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.572631 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.703 local terms energy: -228.190318 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -12.234 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -745.506327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.506327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.906327 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.337 local terms energy: -262.433448 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -40.087 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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1426.214679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.214679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.614679 (E_RNA) where: Base-Base interactions energy: -889.077 where: short stacking energy: -376.143 Base-Backbone interact. energy: -2.752 local terms energy: -404.785302 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -87.806 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -114.090 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1396.332288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.332288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.532288 (E_RNA) where: Base-Base interactions energy: -891.366 where: short stacking energy: -373.048 Base-Backbone interact. energy: -2.773 local terms energy: -383.392771 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -77.582 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -114.466 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1289.254481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.254481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.654481 (E_RNA) where: Base-Base interactions energy: -808.640 where: short stacking energy: -352.025 Base-Backbone interact. energy: 0.958 local terms energy: -360.972001 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -102.149 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1241.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.325502 (E_RNA) where: Base-Base interactions energy: -788.456 where: short stacking energy: -339.168 Base-Backbone interact. energy: -0.717 local terms energy: -341.152372 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -66.345 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -95.345 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1190.672473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.672473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.072473 (E_RNA) where: Base-Base interactions energy: -708.260 where: short stacking energy: -301.222 Base-Backbone interact. energy: -2.121 local terms energy: -350.692450 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -77.593 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -83.265 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -997.773664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.773664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.173664 (E_RNA) where: Base-Base interactions energy: -562.534 where: short stacking energy: -251.831 Base-Backbone interact. energy: -0.581 local terms energy: -305.058290 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -69.263 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: 399 Temperature: 1.200000 Total energy: -1090.800047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.800047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.400047 (E_RNA) where: Base-Base interactions energy: -678.327 where: short stacking energy: -286.545 Base-Backbone interact. energy: 0.641 local terms energy: -299.714483 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -771.755378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.755378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.355378 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -203.806 Base-Backbone interact. energy: 2.849 local terms energy: -259.577721 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -760.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985136 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -175.360 Base-Backbone interact. energy: -1.278 local terms energy: -254.142405 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -26.657 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -738.593319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.593319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.993319 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -185.443 Base-Backbone interact. energy: -0.174 local terms energy: -242.268172 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -33.148 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1417.938080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.938080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.138080 (E_RNA) where: Base-Base interactions energy: -879.814 where: short stacking energy: -393.987 Base-Backbone interact. energy: -1.765 local terms energy: -408.559547 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -118.409 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1393.557646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.557646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.557646 (E_RNA) where: Base-Base interactions energy: -875.290 where: short stacking energy: -368.318 Base-Backbone interact. energy: -0.012 local terms energy: -392.255981 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -69.533 flat angles C4'-P-C4' energy: -76.941 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1277.152194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.152194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.352194 (E_RNA) where: Base-Base interactions energy: -773.225 where: short stacking energy: -338.683 Base-Backbone interact. energy: -0.368 local terms energy: -375.759195 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -54.952 tors. eta vs tors. theta energy: -106.628 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1234.301158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.301158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.701158 (E_RNA) where: Base-Base interactions energy: -751.769 where: short stacking energy: -330.443 Base-Backbone interact. energy: -0.076 local terms energy: -370.856264 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -102.383 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1163.359259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.359259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.359259 (E_RNA) where: Base-Base interactions energy: -689.306 where: short stacking energy: -286.667 Base-Backbone interact. energy: 0.364 local terms energy: -348.417410 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -75.727 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -82.615 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1030.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.415136 (E_RNA) where: Base-Base interactions energy: -583.943 where: short stacking energy: -286.784 Base-Backbone interact. energy: 1.326 local terms energy: -321.798240 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -80.004 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: 400 Temperature: 1.200000 Total energy: -1088.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.034117 (E_RNA) where: Base-Base interactions energy: -660.270 where: short stacking energy: -265.503 Base-Backbone interact. energy: -1.872 local terms energy: -316.892503 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -773.461832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.461832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.061832 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -182.818 Base-Backbone interact. energy: -1.012 local terms energy: -266.732252 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -758.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.344805 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -204.060 Base-Backbone interact. energy: -0.301 local terms energy: -230.483866 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -33.734 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -728.483079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.483079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.683079 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.664 local terms energy: -252.693925 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1421.605130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.605130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.005130 (E_RNA) where: Base-Base interactions energy: -878.541 where: short stacking energy: -393.404 Base-Backbone interact. energy: 1.005 local terms energy: -414.469595 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -113.903 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1377.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.946774 (E_RNA) where: Base-Base interactions energy: -875.962 where: short stacking energy: -364.788 Base-Backbone interact. energy: 1.175 local terms energy: -377.159808 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1293.884087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.884087 (E_RNA) where: Base-Base interactions energy: -790.858 where: short stacking energy: -345.269 Base-Backbone interact. energy: -0.640 local terms energy: -376.386042 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -108.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1233.476668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.476668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.276668 (E_RNA) where: Base-Base interactions energy: -766.938 where: short stacking energy: -339.607 Base-Backbone interact. energy: -0.464 local terms energy: -350.874789 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -89.582 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1168.556233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.556233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.756233 (E_RNA) where: Base-Base interactions energy: -699.009 where: short stacking energy: -304.832 Base-Backbone interact. energy: -0.829 local terms energy: -340.918958 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -87.258 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1101.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.884271 (E_RNA) where: Base-Base interactions energy: -689.814 where: short stacking energy: -271.599 Base-Backbone interact. energy: -3.162 local terms energy: -296.907844 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -62.355 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -975.747133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.747133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.747133 (E_RNA) where: Base-Base interactions energy: -556.772 where: short stacking energy: -248.086 Base-Backbone interact. energy: -1.816 local terms energy: -291.158658 where: bonds (distance) C4'-P energy: -60.985 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -66.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -799.985385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.985385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.585385 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -192.747 Base-Backbone interact. energy: 2.179 local terms energy: -270.286249 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -775.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.756612 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -201.580 Base-Backbone interact. energy: -1.323 local terms energy: -252.578053 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -30.969 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -727.126937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.126937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.726937 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -167.802 Base-Backbone interact. energy: 0.799 local terms energy: -235.436237 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -63.537 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1418.092882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.092882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.092882 (E_RNA) where: Base-Base interactions energy: -883.174 where: short stacking energy: -388.169 Base-Backbone interact. energy: -2.643 local terms energy: -406.276142 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -116.460 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1370.546604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.546604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.146604 (E_RNA) where: Base-Base interactions energy: -861.193 where: short stacking energy: -364.374 Base-Backbone interact. energy: -1.775 local terms energy: -385.178981 where: bonds (distance) C4'-P energy: -66.506 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -84.078 flat angles P-C4'-P energy: -58.641 tors. eta vs tors. theta energy: -105.455 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1301.468039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.468039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.668039 (E_RNA) where: Base-Base interactions energy: -785.430 where: short stacking energy: -339.685 Base-Backbone interact. energy: -1.032 local terms energy: -387.206509 where: bonds (distance) C4'-P energy: -76.222 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -86.122 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -100.299 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1229.193267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.193267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.793267 (E_RNA) where: Base-Base interactions energy: -753.998 where: short stacking energy: -332.730 Base-Backbone interact. energy: 0.380 local terms energy: -362.175061 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -89.494 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1149.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.399048 (E_RNA) where: Base-Base interactions energy: -709.860 where: short stacking energy: -299.619 Base-Backbone interact. energy: -0.245 local terms energy: -326.294862 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -74.961 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1111.903421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.903421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.903421 (E_RNA) where: Base-Base interactions energy: -662.803 where: short stacking energy: -275.474 Base-Backbone interact. energy: 3.706 local terms energy: -326.806477 where: bonds (distance) C4'-P energy: -60.886 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -84.319 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: 402 Temperature: 1.200000 Total energy: -966.857126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.857126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.057126 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -243.880 Base-Backbone interact. energy: -1.360 local terms energy: -302.644236 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -66.890 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -46.945 tors. eta vs tors. theta energy: -66.273 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -817.506088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.506088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.906088 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -210.866 Base-Backbone interact. energy: -2.423 local terms energy: -256.974831 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -42.287 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: 402 Temperature: 1.300000 Total energy: -750.539620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.539620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.539620 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -188.901 Base-Backbone interact. energy: 0.924 local terms energy: -259.421638 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -34.073 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -730.730110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.130110 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -179.778 Base-Backbone interact. energy: -1.521 local terms energy: -241.391546 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -33.847 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1415.489937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.489937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.689937 (E_RNA) where: Base-Base interactions energy: -887.183 where: short stacking energy: -395.297 Base-Backbone interact. energy: -1.195 local terms energy: -399.311508 where: bonds (distance) C4'-P energy: -81.662 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -116.128 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: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1370.817979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.817979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.817979 (E_RNA) where: Base-Base interactions energy: -864.404 where: short stacking energy: -357.347 Base-Backbone interact. energy: -2.044 local terms energy: -378.370416 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -102.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1272.121388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.121388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.721388 (E_RNA) where: Base-Base interactions energy: -779.218 where: short stacking energy: -354.984 Base-Backbone interact. energy: -1.855 local terms energy: -368.648534 where: bonds (distance) C4'-P energy: -69.741 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -105.858 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1253.271638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.271638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.871638 (E_RNA) where: Base-Base interactions energy: -789.196 where: short stacking energy: -330.120 Base-Backbone interact. energy: -1.038 local terms energy: -349.637670 where: bonds (distance) C4'-P energy: -70.582 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -95.676 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1125.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.033426 (E_RNA) where: Base-Base interactions energy: -694.744 where: short stacking energy: -279.611 Base-Backbone interact. energy: -0.472 local terms energy: -318.816900 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1121.922268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.922268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.322268 (E_RNA) where: Base-Base interactions energy: -681.205 where: short stacking energy: -281.443 Base-Backbone interact. energy: 0.446 local terms energy: -311.563519 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -68.160 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -72.734 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1015.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.542793 (E_RNA) where: Base-Base interactions energy: -574.856 where: short stacking energy: -257.933 Base-Backbone interact. energy: -0.551 local terms energy: -310.135223 where: bonds (distance) C4'-P energy: -67.372 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -70.199 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -859.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.994006 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -208.572 Base-Backbone interact. energy: 0.880 local terms energy: -301.791621 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -46.296 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -790.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.462983 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -189.982 Base-Backbone interact. energy: -1.007 local terms energy: -232.804685 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -38.695 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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -739.300043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.300043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500043 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -192.647 Base-Backbone interact. energy: 1.936 local terms energy: -216.109512 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1402.804815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.804815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.004815 (E_RNA) where: Base-Base interactions energy: -879.990 where: short stacking energy: -362.575 Base-Backbone interact. energy: 1.438 local terms energy: -396.452817 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -108.983 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: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1397.513930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.513930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.513930 (E_RNA) where: Base-Base interactions energy: -883.646 where: short stacking energy: -379.158 Base-Backbone interact. energy: -1.787 local terms energy: -386.080752 where: bonds (distance) C4'-P energy: -66.367 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -106.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1279.165627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.165627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.765627 (E_RNA) where: Base-Base interactions energy: -814.560 where: short stacking energy: -351.769 Base-Backbone interact. energy: -0.867 local terms energy: -350.339132 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -97.685 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1242.645944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.645944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.045944 (E_RNA) where: Base-Base interactions energy: -745.056 where: short stacking energy: -329.588 Base-Backbone interact. energy: -1.698 local terms energy: -366.291936 where: bonds (distance) C4'-P energy: -70.377 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -96.791 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1142.888651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.888651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.688651 (E_RNA) where: Base-Base interactions energy: -700.409 where: short stacking energy: -276.914 Base-Backbone interact. energy: -1.101 local terms energy: -326.178744 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -76.211 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1114.051564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.051564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.251564 (E_RNA) where: Base-Base interactions energy: -658.608 where: short stacking energy: -282.810 Base-Backbone interact. energy: -3.229 local terms energy: -324.415158 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -67.768 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: 404 Temperature: 1.200000 Total energy: -983.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.199579 (E_RNA) where: Base-Base interactions energy: -566.099 where: short stacking energy: -234.882 Base-Backbone interact. energy: 0.675 local terms energy: -288.775461 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -845.858237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.858237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658237 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -214.568 Base-Backbone interact. energy: -0.623 local terms energy: -265.459025 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -66.900 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -780.937058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.937058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.537058 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -183.209 Base-Backbone interact. energy: -3.237 local terms energy: -254.685242 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -34.806 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -724.378739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.378739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.978739 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.368 local terms energy: -234.142534 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1415.620528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.620528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.220528 (E_RNA) where: Base-Base interactions energy: -899.647 where: short stacking energy: -388.188 Base-Backbone interact. energy: -0.134 local terms energy: -393.439345 where: bonds (distance) C4'-P energy: -68.004 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -79.723 flat angles P-C4'-P energy: -57.282 tors. eta vs tors. theta energy: -112.787 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1385.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.899444 (E_RNA) where: Base-Base interactions energy: -855.645 where: short stacking energy: -372.337 Base-Backbone interact. energy: -2.407 local terms energy: -401.846949 where: bonds (distance) C4'-P energy: -77.513 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1256.682319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.682319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.482319 (E_RNA) where: Base-Base interactions energy: -786.165 where: short stacking energy: -339.470 Base-Backbone interact. energy: 0.596 local terms energy: -355.913645 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -76.851 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -100.358 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1247.848202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.848202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.848202 (E_RNA) where: Base-Base interactions energy: -767.409 where: short stacking energy: -322.698 Base-Backbone interact. energy: -0.605 local terms energy: -353.834860 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -92.022 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1172.298142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.298142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.698142 (E_RNA) where: Base-Base interactions energy: -730.565 where: short stacking energy: -303.873 Base-Backbone interact. energy: 0.776 local terms energy: -330.909513 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -83.276 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1109.538182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.538182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.538182 (E_RNA) where: Base-Base interactions energy: -673.685 where: short stacking energy: -259.198 Base-Backbone interact. energy: -2.572 local terms energy: -307.282034 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -56.760 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: 405 Temperature: 1.200000 Total energy: -952.811680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.811680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.011680 (E_RNA) where: Base-Base interactions energy: -534.329 where: short stacking energy: -228.099 Base-Backbone interact. energy: -3.166 local terms energy: -287.517236 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -915.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.831110 (E_RNA) where: Base-Base interactions energy: -525.896 where: short stacking energy: -220.840 Base-Backbone interact. energy: -1.970 local terms energy: -273.965916 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -69.007 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -795.103202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.103202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.703202 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -195.813 Base-Backbone interact. energy: 1.056 local terms energy: -245.804931 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -29.472 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -725.806118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.006118 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -184.746 Base-Backbone interact. energy: -0.601 local terms energy: -241.812935 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1412.655341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.655341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.055341 (E_RNA) where: Base-Base interactions energy: -883.017 where: short stacking energy: -389.606 Base-Backbone interact. energy: -2.785 local terms energy: -397.254123 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -119.508 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1409.500509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.500509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.900509 (E_RNA) where: Base-Base interactions energy: -868.712 where: short stacking energy: -368.153 Base-Backbone interact. energy: -1.650 local terms energy: -409.538782 where: bonds (distance) C4'-P energy: -71.277 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -82.032 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -112.804 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1291.575277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.575277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.775277 (E_RNA) where: Base-Base interactions energy: -795.476 where: short stacking energy: -357.972 Base-Backbone interact. energy: -1.394 local terms energy: -366.905855 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -84.363 flat angles P-C4'-P energy: -56.704 tors. eta vs tors. theta energy: -104.969 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1255.771977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.771977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.571977 (E_RNA) where: Base-Base interactions energy: -762.962 where: short stacking energy: -335.744 Base-Backbone interact. energy: -0.580 local terms energy: -377.029829 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -99.012 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: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1151.574763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.574763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.174763 (E_RNA) where: Base-Base interactions energy: -712.962 where: short stacking energy: -294.382 Base-Backbone interact. energy: -0.631 local terms energy: -324.581842 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -76.702 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1096.343900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.343900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.543900 (E_RNA) where: Base-Base interactions energy: -661.509 where: short stacking energy: -265.738 Base-Backbone interact. energy: -1.341 local terms energy: -305.693900 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -62.173 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: 406 Temperature: 1.200000 Total energy: -952.332955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.732955 (E_RNA) where: Base-Base interactions energy: -532.726 where: short stacking energy: -237.119 Base-Backbone interact. energy: -0.789 local terms energy: -289.217902 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -893.655912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.655912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.855912 (E_RNA) where: Base-Base interactions energy: -496.044 where: short stacking energy: -218.658 Base-Backbone interact. energy: 2.022 local terms energy: -289.833490 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -803.832418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.232418 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -191.729 Base-Backbone interact. energy: -1.904 local terms energy: -235.099962 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -33.008 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -734.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.805051 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -192.196 Base-Backbone interact. energy: -2.107 local terms energy: -226.582307 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1418.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.021241 (E_RNA) where: Base-Base interactions energy: -887.770 where: short stacking energy: -378.959 Base-Backbone interact. energy: 2.092 local terms energy: -406.343149 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -70.699 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -121.169 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1413.525626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.325626 (E_RNA) where: Base-Base interactions energy: -883.581 where: short stacking energy: -380.653 Base-Backbone interact. energy: 0.496 local terms energy: -406.240094 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -112.380 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1266.889548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.889548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.889548 (E_RNA) where: Base-Base interactions energy: -752.993 where: short stacking energy: -335.532 Base-Backbone interact. energy: -2.132 local terms energy: -385.765209 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -78.221 flat angles C4'-P-C4' energy: -75.411 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -102.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1270.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.947703 (E_RNA) where: Base-Base interactions energy: -782.453 where: short stacking energy: -343.579 Base-Backbone interact. energy: 1.496 local terms energy: -373.990850 where: bonds (distance) C4'-P energy: -66.045 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -105.082 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: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1213.024494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.024494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.824494 (E_RNA) where: Base-Base interactions energy: -753.338 where: short stacking energy: -323.762 Base-Backbone interact. energy: -0.867 local terms energy: -343.619563 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -96.743 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1100.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.921766 (E_RNA) where: Base-Base interactions energy: -672.326 where: short stacking energy: -276.272 Base-Backbone interact. energy: -1.635 local terms energy: -298.961190 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -970.092005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.092005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.492005 (E_RNA) where: Base-Base interactions energy: -552.450 where: short stacking energy: -248.512 Base-Backbone interact. energy: -0.811 local terms energy: -287.231461 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -944.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.293586 (E_RNA) where: Base-Base interactions energy: -551.925 where: short stacking energy: -240.000 Base-Backbone interact. energy: 1.040 local terms energy: -280.408366 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -849.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.392257 (E_RNA) where: Base-Base interactions energy: -458.901 where: short stacking energy: -221.611 Base-Backbone interact. energy: -1.704 local terms energy: -280.787292 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -34.832 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -733.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.461370 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -187.547 Base-Backbone interact. energy: -2.917 local terms energy: -216.914496 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1428.576581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.576581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.176581 (E_RNA) where: Base-Base interactions energy: -890.253 where: short stacking energy: -379.471 Base-Backbone interact. energy: -1.135 local terms energy: -414.788595 where: bonds (distance) C4'-P energy: -80.580 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -115.087 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: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1406.475153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.475153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.075153 (E_RNA) where: Base-Base interactions energy: -877.659 where: short stacking energy: -379.478 Base-Backbone interact. energy: -0.675 local terms energy: -405.741258 where: bonds (distance) C4'-P energy: -78.329 bonds (distance) P-C4' energy: -71.590 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -120.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1293.266688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.266688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.066688 (E_RNA) where: Base-Base interactions energy: -802.198 where: short stacking energy: -350.507 Base-Backbone interact. energy: -0.066 local terms energy: -375.802443 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -76.488 flat angles C4'-P-C4' energy: -77.597 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -105.357 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1230.594655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.994655 (E_RNA) where: Base-Base interactions energy: -748.023 where: short stacking energy: -316.757 Base-Backbone interact. energy: -1.376 local terms energy: -351.595360 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -94.294 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1175.196204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.796204 (E_RNA) where: Base-Base interactions energy: -754.687 where: short stacking energy: -299.818 Base-Backbone interact. energy: 6.914 local terms energy: -314.023104 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -82.282 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1128.230029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.230029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.230029 (E_RNA) where: Base-Base interactions energy: -680.816 where: short stacking energy: -297.021 Base-Backbone interact. energy: 1.107 local terms energy: -322.521041 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -94.556 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: 408 Temperature: 1.200000 Total energy: -979.173085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.173085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.373085 (E_RNA) where: Base-Base interactions energy: -543.269 where: short stacking energy: -238.406 Base-Backbone interact. energy: -1.291 local terms energy: -306.813694 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -72.333 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -59.463 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -905.510716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.510716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.910716 (E_RNA) where: Base-Base interactions energy: -515.360 where: short stacking energy: -219.303 Base-Backbone interact. energy: 2.146 local terms energy: -280.696714 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -75.951 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -47.852 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -767.921777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.921777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.521777 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -191.948 Base-Backbone interact. energy: -0.817 local terms energy: -235.022599 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -28.066 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -762.008079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.008079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.208079 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.995 local terms energy: -237.483163 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -44.344 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1426.312126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.312126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.712126 (E_RNA) where: Base-Base interactions energy: -909.328 where: short stacking energy: -372.151 Base-Backbone interact. energy: -1.444 local terms energy: -394.940225 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -75.027 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -114.344 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1413.944181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.944181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.544181 (E_RNA) where: Base-Base interactions energy: -886.176 where: short stacking energy: -389.810 Base-Backbone interact. energy: -2.458 local terms energy: -402.910492 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -124.178 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1297.421882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.421882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.021882 (E_RNA) where: Base-Base interactions energy: -798.869 where: short stacking energy: -349.094 Base-Backbone interact. energy: -1.078 local terms energy: -384.074765 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -84.184 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -102.043 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1255.053383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.053383 (E_RNA) where: Base-Base interactions energy: -753.364 where: short stacking energy: -329.219 Base-Backbone interact. energy: -1.178 local terms energy: -374.510555 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -101.592 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1248.743556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.743556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.143556 (E_RNA) where: Base-Base interactions energy: -799.267 where: short stacking energy: -318.136 Base-Backbone interact. energy: -1.665 local terms energy: -336.211502 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -82.449 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1112.549905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.549905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.749905 (E_RNA) where: Base-Base interactions energy: -668.113 where: short stacking energy: -279.593 Base-Backbone interact. energy: 0.501 local terms energy: -317.137183 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -68.406 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: 409 Temperature: 1.200000 Total energy: -980.295016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.295016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.495016 (E_RNA) where: Base-Base interactions energy: -546.690 where: short stacking energy: -240.775 Base-Backbone interact. energy: 0.342 local terms energy: -306.147243 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -62.456 flat angles C4'-P-C4' energy: -75.787 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -60.416 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -947.468715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.468715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.068715 (E_RNA) where: Base-Base interactions energy: -526.665 where: short stacking energy: -249.061 Base-Backbone interact. energy: -1.072 local terms energy: -306.331880 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -66.928 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -748.788947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.788947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.188947 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -195.620 Base-Backbone interact. energy: 0.016 local terms energy: -243.685722 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -47.618 tors. eta vs tors. theta energy: -33.449 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -737.874622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.874622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.074622 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -179.603 Base-Backbone interact. energy: 0.946 local terms energy: -242.009508 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1435.055195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.055195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.455195 (E_RNA) where: Base-Base interactions energy: -917.430 where: short stacking energy: -389.350 Base-Backbone interact. energy: -2.138 local terms energy: -385.887127 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -89.742 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -116.889 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1401.128542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.128542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.528542 (E_RNA) where: Base-Base interactions energy: -872.791 where: short stacking energy: -364.897 Base-Backbone interact. energy: -1.290 local terms energy: -397.447131 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -109.002 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1298.110069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.110069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.510069 (E_RNA) where: Base-Base interactions energy: -793.715 where: short stacking energy: -339.213 Base-Backbone interact. energy: -1.890 local terms energy: -372.904520 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -73.936 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -98.985 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1244.476477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.476477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.076477 (E_RNA) where: Base-Base interactions energy: -769.463 where: short stacking energy: -336.617 Base-Backbone interact. energy: -0.471 local terms energy: -361.143078 where: bonds (distance) C4'-P energy: -67.680 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -83.413 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -100.421 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1285.716081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.716081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.516081 (E_RNA) where: Base-Base interactions energy: -828.931 where: short stacking energy: -334.677 Base-Backbone interact. energy: -0.256 local terms energy: -341.329471 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -84.411 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -101.644 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1111.434907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.434907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.634907 (E_RNA) where: Base-Base interactions energy: -672.900 where: short stacking energy: -276.831 Base-Backbone interact. energy: -0.896 local terms energy: -309.839238 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -66.664 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: 410 Temperature: 1.200000 Total energy: -987.913358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.913358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.313358 (E_RNA) where: Base-Base interactions energy: -560.583 where: short stacking energy: -238.484 Base-Backbone interact. energy: 0.619 local terms energy: -298.349292 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -931.092440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.092440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.692440 (E_RNA) where: Base-Base interactions energy: -540.951 where: short stacking energy: -238.236 Base-Backbone interact. energy: -0.822 local terms energy: -275.918949 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -736.115332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.115332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.515332 (E_RNA) where: Base-Base interactions energy: -366.943 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.469 local terms energy: -257.102632 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -67.613 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -26.039 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -722.388632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788632 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -178.006 Base-Backbone interact. energy: -0.489 local terms energy: -239.463974 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -29.038 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: 411 Temperature: 0.900000 Total energy: -1417.506022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.506022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.106022 (E_RNA) where: Base-Base interactions energy: -906.371 where: short stacking energy: -381.139 Base-Backbone interact. energy: 0.859 local terms energy: -389.594172 where: bonds (distance) C4'-P energy: -71.258 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -48.890 tors. eta vs tors. theta energy: -112.892 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: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1398.775937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.775937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.175937 (E_RNA) where: Base-Base interactions energy: -867.941 where: short stacking energy: -360.172 Base-Backbone interact. energy: -2.350 local terms energy: -398.885064 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -71.767 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -114.278 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1323.522214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.522214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.922214 (E_RNA) where: Base-Base interactions energy: -830.702 where: short stacking energy: -363.028 Base-Backbone interact. energy: -0.826 local terms energy: -362.393397 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -104.883 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1285.579254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.579254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.979254 (E_RNA) where: Base-Base interactions energy: -787.717 where: short stacking energy: -353.544 Base-Backbone interact. energy: -1.575 local terms energy: -384.686955 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -71.561 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -107.931 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1226.725997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.725997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.525997 (E_RNA) where: Base-Base interactions energy: -779.871 where: short stacking energy: -304.177 Base-Backbone interact. energy: 3.338 local terms energy: -334.992434 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -85.577 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1178.036912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.036912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.436912 (E_RNA) where: Base-Base interactions energy: -699.727 where: short stacking energy: -287.125 Base-Backbone interact. energy: 1.498 local terms energy: -350.208242 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -986.628909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.628909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.828909 (E_RNA) where: Base-Base interactions energy: -530.424 where: short stacking energy: -246.003 Base-Backbone interact. energy: -0.946 local terms energy: -327.458279 where: bonds (distance) C4'-P energy: -64.658 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -70.056 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -66.857 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -947.332633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.332633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.332633 (E_RNA) where: Base-Base interactions energy: -545.496 where: short stacking energy: -247.841 Base-Backbone interact. energy: 0.331 local terms energy: -294.167821 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -49.221 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -784.235123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.235123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.035123 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -182.621 Base-Backbone interact. energy: 0.138 local terms energy: -253.900280 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -31.777 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -721.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163683 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -187.165 Base-Backbone interact. energy: -0.988 local terms energy: -230.261236 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1411.696812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.696812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.896812 (E_RNA) where: Base-Base interactions energy: -886.666 where: short stacking energy: -392.848 Base-Backbone interact. energy: -2.075 local terms energy: -395.156273 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -78.148 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -117.846 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1407.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.034436 (E_RNA) where: Base-Base interactions energy: -898.240 where: short stacking energy: -385.215 Base-Backbone interact. energy: -0.474 local terms energy: -382.320234 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -117.798 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1327.036162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.036162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.236162 (E_RNA) where: Base-Base interactions energy: -817.537 where: short stacking energy: -356.862 Base-Backbone interact. energy: -0.946 local terms energy: -380.753144 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -87.278 flat angles P-C4'-P energy: -58.339 tors. eta vs tors. theta energy: -101.848 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1236.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.563788 (E_RNA) where: Base-Base interactions energy: -771.478 where: short stacking energy: -324.275 Base-Backbone interact. energy: -0.738 local terms energy: -351.348483 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -100.213 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1212.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.352196 (E_RNA) where: Base-Base interactions energy: -752.352 where: short stacking energy: -296.171 Base-Backbone interact. energy: 0.424 local terms energy: -345.424484 where: bonds (distance) C4'-P energy: -68.581 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -82.930 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1129.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.384465 (E_RNA) where: Base-Base interactions energy: -688.905 where: short stacking energy: -304.375 Base-Backbone interact. energy: -1.299 local terms energy: -310.180667 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -82.478 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -992.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.042507 (E_RNA) where: Base-Base interactions energy: -577.282 where: short stacking energy: -264.235 Base-Backbone interact. energy: 1.994 local terms energy: -307.754497 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -916.570439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.570439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.170439 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -236.148 Base-Backbone interact. energy: 0.578 local terms energy: -286.013939 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -756.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.082511 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -188.593 Base-Backbone interact. energy: 2.822 local terms energy: -237.547370 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -26.395 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -735.091661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.091661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.691661 (E_RNA) where: Base-Base interactions energy: -374.084 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.775 local terms energy: -246.831938 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -68.180 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1436.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.635365 (E_RNA) where: Base-Base interactions energy: -905.169 where: short stacking energy: -383.371 Base-Backbone interact. energy: -0.256 local terms energy: -407.210179 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -118.865 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1401.905486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.905486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.105486 (E_RNA) where: Base-Base interactions energy: -892.520 where: short stacking energy: -387.859 Base-Backbone interact. energy: -0.760 local terms energy: -380.825578 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1323.845759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.845759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.245759 (E_RNA) where: Base-Base interactions energy: -829.223 where: short stacking energy: -350.781 Base-Backbone interact. energy: -1.542 local terms energy: -363.480193 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -94.234 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1243.423767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.423767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.023767 (E_RNA) where: Base-Base interactions energy: -791.087 where: short stacking energy: -327.320 Base-Backbone interact. energy: -0.509 local terms energy: -338.427045 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -84.639 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1224.585293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.585293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.185293 (E_RNA) where: Base-Base interactions energy: -774.568 where: short stacking energy: -344.537 Base-Backbone interact. energy: 2.072 local terms energy: -338.689684 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -70.948 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -105.285 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1129.741252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.741252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.741252 (E_RNA) where: Base-Base interactions energy: -686.849 where: short stacking energy: -277.667 Base-Backbone interact. energy: -0.266 local terms energy: -316.626847 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -68.475 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1022.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.058423 (E_RNA) where: Base-Base interactions energy: -586.817 where: short stacking energy: -272.636 Base-Backbone interact. energy: -0.839 local terms energy: -321.401924 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -926.336929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.336929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.536929 (E_RNA) where: Base-Base interactions energy: -513.806 where: short stacking energy: -232.939 Base-Backbone interact. energy: -0.986 local terms energy: -283.745390 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -780.992172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.192172 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -205.000 Base-Backbone interact. energy: -1.420 local terms energy: -234.201462 where: bonds (distance) C4'-P energy: -61.771 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -748.202924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.202924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.402924 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -176.590 Base-Backbone interact. energy: -2.286 local terms energy: -231.953557 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1428.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.913330 (E_RNA) where: Base-Base interactions energy: -899.031 where: short stacking energy: -378.968 Base-Backbone interact. energy: -3.031 local terms energy: -403.851954 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -85.978 flat angles P-C4'-P energy: -68.269 tors. eta vs tors. theta energy: -108.672 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1393.071297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.071297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.071297 (E_RNA) where: Base-Base interactions energy: -863.055 where: short stacking energy: -363.670 Base-Backbone interact. energy: -0.917 local terms energy: -403.099348 where: bonds (distance) C4'-P energy: -82.421 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -58.363 tors. eta vs tors. theta energy: -112.845 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1310.376938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.376938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.776938 (E_RNA) where: Base-Base interactions energy: -813.836 where: short stacking energy: -360.475 Base-Backbone interact. energy: -0.163 local terms energy: -366.778318 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -87.740 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -101.343 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1280.677312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.677312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.277312 (E_RNA) where: Base-Base interactions energy: -796.709 where: short stacking energy: -333.902 Base-Backbone interact. energy: -0.914 local terms energy: -369.654752 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -66.710 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -56.189 tors. eta vs tors. theta energy: -97.497 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1239.706426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.706426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.506426 (E_RNA) where: Base-Base interactions energy: -774.303 where: short stacking energy: -335.707 Base-Backbone interact. energy: -0.414 local terms energy: -349.788805 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -99.157 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1128.989792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.989792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.389792 (E_RNA) where: Base-Base interactions energy: -671.517 where: short stacking energy: -283.110 Base-Backbone interact. energy: -1.055 local terms energy: -326.817860 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -86.733 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -84.634 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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1014.929026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.929026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.529026 (E_RNA) where: Base-Base interactions energy: -595.807 where: short stacking energy: -284.925 Base-Backbone interact. energy: -2.124 local terms energy: -303.598175 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -72.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -949.076819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.476819 (E_RNA) where: Base-Base interactions energy: -538.894 where: short stacking energy: -229.596 Base-Backbone interact. energy: -0.187 local terms energy: -280.395624 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -757.137299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.737299 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -191.239 Base-Backbone interact. energy: 1.857 local terms energy: -247.100115 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -37.893 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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -750.885556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.885556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.085556 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -169.871 Base-Backbone interact. energy: -1.964 local terms energy: -252.088246 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1434.244813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.244813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.644813 (E_RNA) where: Base-Base interactions energy: -929.393 where: short stacking energy: -395.363 Base-Backbone interact. energy: 1.191 local terms energy: -376.442386 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -55.904 tors. eta vs tors. theta energy: -114.347 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1407.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.328866 (E_RNA) where: Base-Base interactions energy: -888.994 where: short stacking energy: -376.677 Base-Backbone interact. energy: 1.600 local terms energy: -391.935266 where: bonds (distance) C4'-P energy: -72.970 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1333.345180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.345180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.145180 (E_RNA) where: Base-Base interactions energy: -817.902 where: short stacking energy: -340.430 Base-Backbone interact. energy: -0.588 local terms energy: -390.655177 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -102.498 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1239.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.533883 (E_RNA) where: Base-Base interactions energy: -755.494 where: short stacking energy: -317.556 Base-Backbone interact. energy: -1.513 local terms energy: -367.526657 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -91.043 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1242.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.494186 (E_RNA) where: Base-Base interactions energy: -763.240 where: short stacking energy: -343.215 Base-Backbone interact. energy: -1.256 local terms energy: -362.998246 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -72.162 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -105.627 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1132.559950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.559950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.359950 (E_RNA) where: Base-Base interactions energy: -697.597 where: short stacking energy: -271.933 Base-Backbone interact. energy: -1.638 local terms energy: -309.125122 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -67.593 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -72.751 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1012.764188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.764188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.564188 (E_RNA) where: Base-Base interactions energy: -585.160 where: short stacking energy: -244.867 Base-Backbone interact. energy: -1.285 local terms energy: -320.119555 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -67.905 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -940.896723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.896723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.096723 (E_RNA) where: Base-Base interactions energy: -529.956 where: short stacking energy: -235.509 Base-Backbone interact. energy: 0.940 local terms energy: -284.081156 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -67.616 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -777.437494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.437494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.237494 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -168.790 Base-Backbone interact. energy: -1.431 local terms energy: -256.301220 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -25.843 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -723.718951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.718951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518951 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -182.201 Base-Backbone interact. energy: 1.378 local terms energy: -231.830406 where: bonds (distance) C4'-P energy: -63.945 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -28.106 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1435.576272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.576272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.976272 (E_RNA) where: Base-Base interactions energy: -900.401 where: short stacking energy: -389.713 Base-Backbone interact. energy: -1.482 local terms energy: -404.093209 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -85.162 flat angles P-C4'-P energy: -58.569 tors. eta vs tors. theta energy: -112.864 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1403.330396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.330396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.530396 (E_RNA) where: Base-Base interactions energy: -876.669 where: short stacking energy: -374.450 Base-Backbone interact. energy: -1.317 local terms energy: -397.544339 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -95.411 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -111.765 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1303.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.679212 (E_RNA) where: Base-Base interactions energy: -804.943 where: short stacking energy: -344.200 Base-Backbone interact. energy: -0.877 local terms energy: -367.860000 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -73.585 flat angles C4'-P-C4' energy: -67.978 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -98.246 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1261.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.147321 (E_RNA) where: Base-Base interactions energy: -775.603 where: short stacking energy: -334.147 Base-Backbone interact. energy: 0.723 local terms energy: -375.267100 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -98.809 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1227.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.498169 (E_RNA) where: Base-Base interactions energy: -756.013 where: short stacking energy: -324.584 Base-Backbone interact. energy: -0.727 local terms energy: -358.758149 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -52.371 tors. eta vs tors. theta energy: -100.633 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1121.226883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.226883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.226883 (E_RNA) where: Base-Base interactions energy: -696.052 where: short stacking energy: -284.870 Base-Backbone interact. energy: -0.304 local terms energy: -298.871353 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -70.786 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -983.528356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.528356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.728356 (E_RNA) where: Base-Base interactions energy: -575.229 where: short stacking energy: -241.885 Base-Backbone interact. energy: 3.343 local terms energy: -301.842154 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -940.957933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.957933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.157933 (E_RNA) where: Base-Base interactions energy: -521.156 where: short stacking energy: -244.520 Base-Backbone interact. energy: -1.109 local terms energy: -290.893116 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -795.737655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.737655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.137655 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.732 local terms energy: -263.287482 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -28.023 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -708.489846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.489846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089846 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -160.451 Base-Backbone interact. energy: -2.583 local terms energy: -230.305308 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1416.146158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.146158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.146158 (E_RNA) where: Base-Base interactions energy: -883.228 where: short stacking energy: -371.969 Base-Backbone interact. energy: -1.647 local terms energy: -405.271320 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -114.866 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1400.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.986176 (E_RNA) where: Base-Base interactions energy: -876.441 where: short stacking energy: -352.854 Base-Backbone interact. energy: -2.443 local terms energy: -396.102828 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -62.211 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1335.592050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.592050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.992050 (E_RNA) where: Base-Base interactions energy: -817.071 where: short stacking energy: -359.274 Base-Backbone interact. energy: 0.881 local terms energy: -389.801737 where: bonds (distance) C4'-P energy: -66.611 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -114.464 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1254.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.665418 (E_RNA) where: Base-Base interactions energy: -765.481 where: short stacking energy: -327.235 Base-Backbone interact. energy: -2.843 local terms energy: -372.341897 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -98.425 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1189.733106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.733106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.133106 (E_RNA) where: Base-Base interactions energy: -725.677 where: short stacking energy: -306.392 Base-Backbone interact. energy: -0.855 local terms energy: -351.601074 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -89.325 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1135.055196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.055196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.255196 (E_RNA) where: Base-Base interactions energy: -695.636 where: short stacking energy: -299.957 Base-Backbone interact. energy: -0.730 local terms energy: -310.889341 where: bonds (distance) C4'-P energy: -62.652 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -77.876 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -981.606486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.606486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.406486 (E_RNA) where: Base-Base interactions energy: -556.533 where: short stacking energy: -233.085 Base-Backbone interact. energy: -1.287 local terms energy: -308.586860 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -56.098 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -960.518736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.518736 (E_RNA) where: Base-Base interactions energy: -545.767 where: short stacking energy: -245.500 Base-Backbone interact. energy: -1.947 local terms energy: -286.804075 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -810.949409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.949409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.749409 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -216.923 Base-Backbone interact. energy: -3.442 local terms energy: -235.140243 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -67.070 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -23.044 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -722.020701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.020701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020701 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -185.310 Base-Backbone interact. energy: 0.861 local terms energy: -239.465594 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -28.799 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: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1414.559265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.559265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.959265 (E_RNA) where: Base-Base interactions energy: -886.322 where: short stacking energy: -389.432 Base-Backbone interact. energy: -2.090 local terms energy: -396.546578 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -118.317 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1379.658821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.658821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.658821 (E_RNA) where: Base-Base interactions energy: -879.855 where: short stacking energy: -362.125 Base-Backbone interact. energy: 0.909 local terms energy: -374.713410 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -87.316 flat angles P-C4'-P energy: -57.987 tors. eta vs tors. theta energy: -102.351 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1304.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.987793 (E_RNA) where: Base-Base interactions energy: -814.365 where: short stacking energy: -344.145 Base-Backbone interact. energy: 0.346 local terms energy: -360.968564 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -103.639 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1299.105291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.105291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.505291 (E_RNA) where: Base-Base interactions energy: -804.332 where: short stacking energy: -348.168 Base-Backbone interact. energy: -1.889 local terms energy: -381.283992 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -84.864 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -101.789 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1174.039925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.039925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.639925 (E_RNA) where: Base-Base interactions energy: -715.698 where: short stacking energy: -324.553 Base-Backbone interact. energy: -2.592 local terms energy: -342.349694 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -85.347 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1128.497515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.497516 (E_RNA) where: Base-Base interactions energy: -677.190 where: short stacking energy: -296.758 Base-Backbone interact. energy: -2.160 local terms energy: -323.146910 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -62.026 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -80.717 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -995.708681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.708681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.508681 (E_RNA) where: Base-Base interactions energy: -591.975 where: short stacking energy: -262.928 Base-Backbone interact. energy: 1.192 local terms energy: -289.725981 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -64.840 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -930.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.807710 (E_RNA) where: Base-Base interactions energy: -531.390 where: short stacking energy: -216.166 Base-Backbone interact. energy: -1.220 local terms energy: -270.197166 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -798.275616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.275616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.875616 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -204.441 Base-Backbone interact. energy: 0.117 local terms energy: -248.390618 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -34.440 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -770.088517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.088517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.888517 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -183.659 Base-Backbone interact. energy: -1.420 local terms energy: -260.190386 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -40.023 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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1423.160840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.160840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.160840 (E_RNA) where: Base-Base interactions energy: -891.163 where: short stacking energy: -403.417 Base-Backbone interact. energy: -1.246 local terms energy: -404.751733 where: bonds (distance) C4'-P energy: -69.364 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -63.726 tors. eta vs tors. theta energy: -116.912 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1376.810305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.810305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.010305 (E_RNA) where: Base-Base interactions energy: -878.870 where: short stacking energy: -357.489 Base-Backbone interact. energy: -1.656 local terms energy: -368.484078 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -102.395 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1300.149037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.149037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.549037 (E_RNA) where: Base-Base interactions energy: -815.289 where: short stacking energy: -327.193 Base-Backbone interact. energy: -1.205 local terms energy: -354.054934 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1285.568707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.568707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.168707 (E_RNA) where: Base-Base interactions energy: -797.385 where: short stacking energy: -348.398 Base-Backbone interact. energy: -0.832 local terms energy: -373.951564 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -56.210 tors. eta vs tors. theta energy: -106.123 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1175.927633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.927633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.127633 (E_RNA) where: Base-Base interactions energy: -713.206 where: short stacking energy: -312.455 Base-Backbone interact. energy: -0.780 local terms energy: -352.141271 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -91.937 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1160.501629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.501629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.701629 (E_RNA) where: Base-Base interactions energy: -709.742 where: short stacking energy: -284.082 Base-Backbone interact. energy: -3.250 local terms energy: -319.710114 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -71.438 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -989.812655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.812655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.212655 (E_RNA) where: Base-Base interactions energy: -576.761 where: short stacking energy: -245.871 Base-Backbone interact. energy: -1.314 local terms energy: -300.137871 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -74.231 flat angles C4'-P-C4' energy: -66.889 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -932.972629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.972629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.372629 (E_RNA) where: Base-Base interactions energy: -525.589 where: short stacking energy: -215.725 Base-Backbone interact. energy: 0.854 local terms energy: -278.638125 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -766.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.906426 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -184.637 Base-Backbone interact. energy: -2.237 local terms energy: -247.967679 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -45.113 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -727.068343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.068343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868343 (E_RNA) where: Base-Base interactions energy: -366.547 where: short stacking energy: -176.002 Base-Backbone interact. energy: -2.115 local terms energy: -243.206250 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -25.998 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1436.596597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.596597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.196597 (E_RNA) where: Base-Base interactions energy: -898.087 where: short stacking energy: -397.854 Base-Backbone interact. energy: -1.558 local terms energy: -414.551179 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -72.633 flat angles C4'-P-C4' energy: -91.802 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -113.244 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1373.177315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.177315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.977315 (E_RNA) where: Base-Base interactions energy: -872.935 where: short stacking energy: -384.138 Base-Backbone interact. energy: -0.617 local terms energy: -375.426161 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -107.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1319.414177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.414177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.814177 (E_RNA) where: Base-Base interactions energy: -810.437 where: short stacking energy: -357.606 Base-Backbone interact. energy: 0.723 local terms energy: -380.100230 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -99.367 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1297.052186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.052186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.852186 (E_RNA) where: Base-Base interactions energy: -813.005 where: short stacking energy: -359.640 Base-Backbone interact. energy: -0.273 local terms energy: -368.573647 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -109.611 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1154.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.208981 (E_RNA) where: Base-Base interactions energy: -723.015 where: short stacking energy: -311.570 Base-Backbone interact. energy: -1.085 local terms energy: -317.109138 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -87.310 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1147.488351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.488351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.688351 (E_RNA) where: Base-Base interactions energy: -685.393 where: short stacking energy: -279.178 Base-Backbone interact. energy: -0.971 local terms energy: -333.324902 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -80.585 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -983.678743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.678743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.078743 (E_RNA) where: Base-Base interactions energy: -568.241 where: short stacking energy: -262.925 Base-Backbone interact. energy: -0.610 local terms energy: -303.227888 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -70.677 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -44.923 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -926.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.897095 (E_RNA) where: Base-Base interactions energy: -507.687 where: short stacking energy: -206.348 Base-Backbone interact. energy: -0.939 local terms energy: -292.270243 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -56.179 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -788.604443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.604443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.204443 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -189.850 Base-Backbone interact. energy: -0.860 local terms energy: -276.208416 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -40.901 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -745.975833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.975833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.575833 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -197.060 Base-Backbone interact. energy: -0.739 local terms energy: -220.685347 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1402.998312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.998312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.198312 (E_RNA) where: Base-Base interactions energy: -882.285 where: short stacking energy: -388.465 Base-Backbone interact. energy: -1.038 local terms energy: -391.875289 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -77.936 flat angles C4'-P-C4' energy: -84.789 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -109.151 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1390.230140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.230140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.030140 (E_RNA) where: Base-Base interactions energy: -883.675 where: short stacking energy: -356.297 Base-Backbone interact. energy: 1.857 local terms energy: -384.211600 where: bonds (distance) C4'-P energy: -79.888 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -102.872 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1299.354260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.354260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.554260 (E_RNA) where: Base-Base interactions energy: -790.420 where: short stacking energy: -341.924 Base-Backbone interact. energy: -1.000 local terms energy: -380.134444 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -107.869 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1284.523631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.523631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.323631 (E_RNA) where: Base-Base interactions energy: -792.600 where: short stacking energy: -349.525 Base-Backbone interact. energy: 0.257 local terms energy: -376.980978 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -69.575 flat angles C4'-P-C4' energy: -82.375 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -105.418 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1218.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.753956 (E_RNA) where: Base-Base interactions energy: -755.473 where: short stacking energy: -302.608 Base-Backbone interact. energy: -1.071 local terms energy: -347.210078 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -65.435 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -86.451 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1076.466177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.466177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.066177 (E_RNA) where: Base-Base interactions energy: -633.947 where: short stacking energy: -265.996 Base-Backbone interact. energy: 1.817 local terms energy: -321.936581 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -76.101 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -983.985969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.985969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.585969 (E_RNA) where: Base-Base interactions energy: -549.962 where: short stacking energy: -240.572 Base-Backbone interact. energy: -1.986 local terms energy: -318.638324 where: bonds (distance) C4'-P energy: -69.567 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -68.088 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -915.526046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.526046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.526046 (E_RNA) where: Base-Base interactions energy: -522.686 where: short stacking energy: -237.429 Base-Backbone interact. energy: 4.352 local terms energy: -271.192412 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -719.050594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.050594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.250594 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -165.854 Base-Backbone interact. energy: -2.537 local terms energy: -227.698156 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -64.664 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -778.036866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.036866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.836866 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -181.273 Base-Backbone interact. energy: 0.553 local terms energy: -246.107011 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1397.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.047019 (E_RNA) where: Base-Base interactions energy: -879.778 where: short stacking energy: -376.978 Base-Backbone interact. energy: -0.401 local terms energy: -392.867949 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -113.284 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1386.889749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.889749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.489749 (E_RNA) where: Base-Base interactions energy: -874.652 where: short stacking energy: -358.763 Base-Backbone interact. energy: -0.388 local terms energy: -389.450078 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -77.226 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -107.010 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1315.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.367826 (E_RNA) where: Base-Base interactions energy: -814.938 where: short stacking energy: -363.996 Base-Backbone interact. energy: -0.780 local terms energy: -384.648971 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -71.596 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -111.879 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: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1298.083556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.083556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.283556 (E_RNA) where: Base-Base interactions energy: -797.285 where: short stacking energy: -338.691 Base-Backbone interact. energy: -0.935 local terms energy: -372.063161 where: bonds (distance) C4'-P energy: -79.642 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -80.341 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -99.289 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1236.452605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.452605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.052605 (E_RNA) where: Base-Base interactions energy: -755.495 where: short stacking energy: -307.872 Base-Backbone interact. energy: -1.644 local terms energy: -365.913724 where: bonds (distance) C4'-P energy: -61.354 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -97.147 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1080.335483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.535483 (E_RNA) where: Base-Base interactions energy: -640.033 where: short stacking energy: -257.506 Base-Backbone interact. energy: -0.954 local terms energy: -311.547822 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -61.006 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -998.812355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.812355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.612355 (E_RNA) where: Base-Base interactions energy: -586.629 where: short stacking energy: -254.414 Base-Backbone interact. energy: -1.218 local terms energy: -295.765205 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -63.105 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -924.843743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.843743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.643743 (E_RNA) where: Base-Base interactions energy: -542.702 where: short stacking energy: -238.581 Base-Backbone interact. energy: -1.966 local terms energy: -255.976334 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -724.105210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.105210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505210 (E_RNA) where: Base-Base interactions energy: -377.597 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.038 local terms energy: -234.870701 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -27.791 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -739.269111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.269111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.469111 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -168.755 Base-Backbone interact. energy: -1.617 local terms energy: -257.695316 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1409.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.213409 (E_RNA) where: Base-Base interactions energy: -881.649 where: short stacking energy: -383.793 Base-Backbone interact. energy: 0.297 local terms energy: -401.860883 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -63.063 tors. eta vs tors. theta energy: -117.686 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1395.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.592838 (E_RNA) where: Base-Base interactions energy: -876.110 where: short stacking energy: -377.348 Base-Backbone interact. energy: -2.504 local terms energy: -394.978962 where: bonds (distance) C4'-P energy: -68.204 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -86.687 flat angles P-C4'-P energy: -49.337 tors. eta vs tors. theta energy: -114.779 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1302.972103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.972103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.572103 (E_RNA) where: Base-Base interactions energy: -801.077 where: short stacking energy: -349.405 Base-Backbone interact. energy: 1.266 local terms energy: -389.761315 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -82.180 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -55.407 tors. eta vs tors. theta energy: -114.344 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1289.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.862205 (E_RNA) where: Base-Base interactions energy: -804.604 where: short stacking energy: -335.838 Base-Backbone interact. energy: -1.410 local terms energy: -357.848187 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -87.403 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -93.432 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1213.136609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.136609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.936609 (E_RNA) where: Base-Base interactions energy: -738.982 where: short stacking energy: -329.472 Base-Backbone interact. energy: 0.497 local terms energy: -359.451226 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -78.302 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -102.136 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1142.090087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.090087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.890087 (E_RNA) where: Base-Base interactions energy: -687.882 where: short stacking energy: -283.972 Base-Backbone interact. energy: 5.804 local terms energy: -335.811735 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -77.215 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -82.703 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -960.559897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.559897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.159897 (E_RNA) where: Base-Base interactions energy: -534.067 where: short stacking energy: -247.375 Base-Backbone interact. energy: -0.435 local terms energy: -312.657650 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -957.464286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.464286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.064286 (E_RNA) where: Base-Base interactions energy: -551.208 where: short stacking energy: -253.280 Base-Backbone interact. energy: -0.961 local terms energy: -282.895228 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -59.653 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -742.992413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.992413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.792413 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -173.775 Base-Backbone interact. energy: 4.312 local terms energy: -254.649318 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -22.512 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -726.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364891 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -171.836 Base-Backbone interact. energy: 3.492 local terms energy: -229.449522 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -26.639 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1408.681402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.681402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.481402 (E_RNA) where: Base-Base interactions energy: -893.541 where: short stacking energy: -364.439 Base-Backbone interact. energy: 1.879 local terms energy: -392.818504 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -71.342 flat angles C4'-P-C4' energy: -85.725 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -115.311 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: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1401.669231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.669231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.469231 (E_RNA) where: Base-Base interactions energy: -890.933 where: short stacking energy: -363.394 Base-Backbone interact. energy: -0.329 local terms energy: -386.207018 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -83.407 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -109.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1288.641191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.841191 (E_RNA) where: Base-Base interactions energy: -811.068 where: short stacking energy: -367.904 Base-Backbone interact. energy: -0.705 local terms energy: -367.068234 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -73.199 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -53.454 tors. eta vs tors. theta energy: -108.147 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1268.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.211309 (E_RNA) where: Base-Base interactions energy: -778.330 where: short stacking energy: -337.960 Base-Backbone interact. energy: -1.372 local terms energy: -360.508964 where: bonds (distance) C4'-P energy: -72.916 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -85.195 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -99.659 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1218.257890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.257890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.057890 (E_RNA) where: Base-Base interactions energy: -747.080 where: short stacking energy: -334.997 Base-Backbone interact. energy: 0.882 local terms energy: -356.860171 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -106.006 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1164.495570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.495570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.895570 (E_RNA) where: Base-Base interactions energy: -701.683 where: short stacking energy: -286.056 Base-Backbone interact. energy: 2.050 local terms energy: -335.262558 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -987.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.230662 (E_RNA) where: Base-Base interactions energy: -564.133 where: short stacking energy: -241.818 Base-Backbone interact. energy: -1.276 local terms energy: -293.821620 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -56.577 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: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -942.604654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.604654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.604654 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -229.158 Base-Backbone interact. energy: -0.054 local terms energy: -279.935353 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -68.358 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -765.537807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.537807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.537807 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -194.710 Base-Backbone interact. energy: -1.416 local terms energy: -249.532113 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -40.340 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -727.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.484762 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -176.108 Base-Backbone interact. energy: 1.834 local terms energy: -244.207651 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1409.802677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.802677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.002677 (E_RNA) where: Base-Base interactions energy: -877.167 where: short stacking energy: -366.506 Base-Backbone interact. energy: -0.697 local terms energy: -404.138838 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -89.707 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -112.485 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1386.746386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.746386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.346386 (E_RNA) where: Base-Base interactions energy: -883.290 where: short stacking energy: -360.502 Base-Backbone interact. energy: -1.049 local terms energy: -380.007607 where: bonds (distance) C4'-P energy: -65.774 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1297.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.590565 (E_RNA) where: Base-Base interactions energy: -801.569 where: short stacking energy: -355.993 Base-Backbone interact. energy: -0.361 local terms energy: -382.660619 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -65.814 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -110.966 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1258.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.842526 (E_RNA) where: Base-Base interactions energy: -784.379 where: short stacking energy: -331.645 Base-Backbone interact. energy: 0.753 local terms energy: -345.216877 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -103.131 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1198.793452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.793452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.393452 (E_RNA) where: Base-Base interactions energy: -743.161 where: short stacking energy: -305.319 Base-Backbone interact. energy: 0.648 local terms energy: -342.879955 where: bonds (distance) C4'-P energy: -76.842 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -90.454 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1119.634375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.634375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.434375 (E_RNA) where: Base-Base interactions energy: -668.016 where: short stacking energy: -282.541 Base-Backbone interact. energy: -1.734 local terms energy: -325.684621 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -77.599 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: 425 Temperature: 1.200000 Total energy: -957.748925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.748925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.948925 (E_RNA) where: Base-Base interactions energy: -530.614 where: short stacking energy: -228.376 Base-Backbone interact. energy: 2.983 local terms energy: -302.317796 where: bonds (distance) C4'-P energy: -62.898 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -53.747 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -891.870453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.870453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.470453 (E_RNA) where: Base-Base interactions energy: -511.411 where: short stacking energy: -218.446 Base-Backbone interact. energy: -0.291 local terms energy: -266.768315 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -755.723784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.723784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.923784 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -193.317 Base-Backbone interact. energy: -1.108 local terms energy: -243.831647 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -68.870 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -738.227314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.227314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827314 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.254 local terms energy: -253.799014 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1429.499501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.499501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.899501 (E_RNA) where: Base-Base interactions energy: -903.372 where: short stacking energy: -382.135 Base-Backbone interact. energy: 1.496 local terms energy: -407.023045 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -82.549 flat angles P-C4'-P energy: -64.585 tors. eta vs tors. theta energy: -111.710 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1393.890514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.890514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.090514 (E_RNA) where: Base-Base interactions energy: -866.893 where: short stacking energy: -367.791 Base-Backbone interact. energy: -2.909 local terms energy: -396.288688 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -89.810 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -108.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1317.486193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.486193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.286193 (E_RNA) where: Base-Base interactions energy: -826.663 where: short stacking energy: -368.005 Base-Backbone interact. energy: -1.364 local terms energy: -374.259243 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -80.857 flat angles P-C4'-P energy: -56.327 tors. eta vs tors. theta energy: -107.550 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1258.358485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.358485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.758485 (E_RNA) where: Base-Base interactions energy: -797.394 where: short stacking energy: -325.262 Base-Backbone interact. energy: -2.228 local terms energy: -329.136067 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -89.887 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1221.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.042462 (E_RNA) where: Base-Base interactions energy: -753.844 where: short stacking energy: -329.190 Base-Backbone interact. energy: -2.050 local terms energy: -350.148491 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -95.395 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1086.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.151394 (E_RNA) where: Base-Base interactions energy: -661.676 where: short stacking energy: -276.633 Base-Backbone interact. energy: -0.432 local terms energy: -295.042879 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -76.544 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -995.613079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.613079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.813079 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -262.259 Base-Backbone interact. energy: 0.801 local terms energy: -313.224791 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -73.550 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -68.845 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -884.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.679475 (E_RNA) where: Base-Base interactions energy: -490.097 where: short stacking energy: -223.896 Base-Backbone interact. energy: 2.073 local terms energy: -288.655242 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -778.587914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.587914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.187914 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -170.706 Base-Backbone interact. energy: 0.892 local terms energy: -267.695196 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -37.644 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -729.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359208 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -183.030 Base-Backbone interact. energy: 1.067 local terms energy: -227.112324 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1422.807925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.807925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.607925 (E_RNA) where: Base-Base interactions energy: -904.988 where: short stacking energy: -391.252 Base-Backbone interact. energy: -0.115 local terms energy: -393.504889 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -108.335 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: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1380.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.520978 (E_RNA) where: Base-Base interactions energy: -863.387 where: short stacking energy: -358.111 Base-Backbone interact. energy: -1.757 local terms energy: -387.377109 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -83.297 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1308.566137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.566137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.166137 (E_RNA) where: Base-Base interactions energy: -811.233 where: short stacking energy: -356.815 Base-Backbone interact. energy: -1.212 local terms energy: -382.721176 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -107.810 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1275.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.153751 (E_RNA) where: Base-Base interactions energy: -781.371 where: short stacking energy: -324.479 Base-Backbone interact. energy: -1.488 local terms energy: -363.294573 where: bonds (distance) C4'-P energy: -71.775 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -91.702 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1184.050815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.050815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.850815 (E_RNA) where: Base-Base interactions energy: -747.466 where: short stacking energy: -303.381 Base-Backbone interact. energy: -1.633 local terms energy: -319.752006 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -85.635 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1100.825307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.825307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.825307 (E_RNA) where: Base-Base interactions energy: -666.567 where: short stacking energy: -269.442 Base-Backbone interact. energy: -0.933 local terms energy: -307.325173 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -75.098 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: 427 Temperature: 1.200000 Total energy: -960.957991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.957991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.957991 (E_RNA) where: Base-Base interactions energy: -556.918 where: short stacking energy: -235.961 Base-Backbone interact. energy: -1.935 local terms energy: -276.105211 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -52.997 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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -862.575496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.575496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.175496 (E_RNA) where: Base-Base interactions energy: -494.245 where: short stacking energy: -233.995 Base-Backbone interact. energy: -0.502 local terms energy: -254.429397 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -746.270252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.270252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.670252 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -188.088 Base-Backbone interact. energy: 2.002 local terms energy: -256.334017 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -34.928 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -756.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.704305 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -199.709 Base-Backbone interact. energy: 0.006 local terms energy: -243.159678 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1415.847484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.847484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.647484 (E_RNA) where: Base-Base interactions energy: -904.882 where: short stacking energy: -389.187 Base-Backbone interact. energy: 0.409 local terms energy: -387.174754 where: bonds (distance) C4'-P energy: -71.709 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -108.133 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1377.902529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.902529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.902529 (E_RNA) where: Base-Base interactions energy: -851.309 where: short stacking energy: -355.491 Base-Backbone interact. energy: -1.127 local terms energy: -399.467165 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -84.758 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -110.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1268.444658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.444658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.244658 (E_RNA) where: Base-Base interactions energy: -793.165 where: short stacking energy: -357.319 Base-Backbone interact. energy: -0.310 local terms energy: -359.770377 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -108.300 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1287.583373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.583373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.783373 (E_RNA) where: Base-Base interactions energy: -799.341 where: short stacking energy: -326.455 Base-Backbone interact. energy: -2.694 local terms energy: -357.747880 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -72.718 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -93.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1198.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.723200 (E_RNA) where: Base-Base interactions energy: -773.973 where: short stacking energy: -313.652 Base-Backbone interact. energy: -3.015 local terms energy: -307.734908 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -79.629 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1121.276235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.276235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.676235 (E_RNA) where: Base-Base interactions energy: -648.119 where: short stacking energy: -286.801 Base-Backbone interact. energy: -3.856 local terms energy: -339.701738 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -73.284 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -965.112836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.112836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.112836 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -249.834 Base-Backbone interact. energy: -0.680 local terms energy: -290.875879 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -66.093 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -861.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.529745 (E_RNA) where: Base-Base interactions energy: -480.569 where: short stacking energy: -219.421 Base-Backbone interact. energy: 0.757 local terms energy: -266.717385 where: bonds (distance) C4'-P energy: -66.500 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -45.440 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -758.502194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.502194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.102194 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -190.838 Base-Backbone interact. energy: 0.571 local terms energy: -236.958633 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -35.520 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -743.893757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.893757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.493757 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -190.473 Base-Backbone interact. energy: 2.529 local terms energy: -247.724821 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1415.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.580657 (E_RNA) where: Base-Base interactions energy: -890.212 where: short stacking energy: -387.344 Base-Backbone interact. energy: -0.376 local terms energy: -402.993161 where: bonds (distance) C4'-P energy: -64.043 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -92.439 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -114.402 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1359.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.239109 (E_RNA) where: Base-Base interactions energy: -851.636 where: short stacking energy: -366.111 Base-Backbone interact. energy: -1.547 local terms energy: -380.056759 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -90.117 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -109.213 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1270.247582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.247582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.047582 (E_RNA) where: Base-Base interactions energy: -793.158 where: short stacking energy: -345.652 Base-Backbone interact. energy: -0.960 local terms energy: -360.929828 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -78.829 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -100.106 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1296.317479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.717479 (E_RNA) where: Base-Base interactions energy: -815.555 where: short stacking energy: -343.215 Base-Backbone interact. energy: -1.982 local terms energy: -349.179938 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -64.998 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -57.007 tors. eta vs tors. theta energy: -97.401 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1189.430871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.030871 (E_RNA) where: Base-Base interactions energy: -759.720 where: short stacking energy: -318.296 Base-Backbone interact. energy: -1.403 local terms energy: -314.908107 where: bonds (distance) C4'-P energy: -69.708 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -84.707 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1136.137593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.137593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.337593 (E_RNA) where: Base-Base interactions energy: -679.348 where: short stacking energy: -288.646 Base-Backbone interact. energy: 1.636 local terms energy: -330.625131 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -77.447 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: 429 Temperature: 1.200000 Total energy: -945.207844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.207844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.007844 (E_RNA) where: Base-Base interactions energy: -536.978 where: short stacking energy: -248.295 Base-Backbone interact. energy: 1.973 local terms energy: -286.003011 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -867.275157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.275157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.675157 (E_RNA) where: Base-Base interactions energy: -468.141 where: short stacking energy: -217.196 Base-Backbone interact. energy: -0.858 local terms energy: -286.676351 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -46.633 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -755.063008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.063008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.863008 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -191.060 Base-Backbone interact. energy: 0.731 local terms energy: -244.746038 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -730.908496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.908496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308496 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -149.627 Base-Backbone interact. energy: 2.311 local terms energy: -233.353533 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -23.809 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: 430 Temperature: 0.900000 Total energy: -1414.588232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.588232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.388232 (E_RNA) where: Base-Base interactions energy: -879.398 where: short stacking energy: -361.961 Base-Backbone interact. energy: 0.371 local terms energy: -411.360977 where: bonds (distance) C4'-P energy: -70.505 bonds (distance) P-C4' energy: -82.211 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -66.062 tors. eta vs tors. theta energy: -107.336 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: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1404.887441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.887441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.487441 (E_RNA) where: Base-Base interactions energy: -895.428 where: short stacking energy: -397.448 Base-Backbone interact. energy: -0.100 local terms energy: -386.959908 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -72.951 flat angles C4'-P-C4' energy: -87.055 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -104.608 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1313.744344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.744344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.944344 (E_RNA) where: Base-Base interactions energy: -815.481 where: short stacking energy: -354.237 Base-Backbone interact. energy: -2.350 local terms energy: -368.113532 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -76.455 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1257.235351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.235351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.035351 (E_RNA) where: Base-Base interactions energy: -790.061 where: short stacking energy: -343.337 Base-Backbone interact. energy: -0.931 local terms energy: -351.043293 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -71.977 flat angles C4'-P-C4' energy: -80.286 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -98.681 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1220.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.495204 (E_RNA) where: Base-Base interactions energy: -755.684 where: short stacking energy: -319.582 Base-Backbone interact. energy: 0.662 local terms energy: -341.473477 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -91.415 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1174.971370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.971370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.371370 (E_RNA) where: Base-Base interactions energy: -732.442 where: short stacking energy: -294.813 Base-Backbone interact. energy: -2.280 local terms energy: -328.650050 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -76.840 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -952.465355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.465355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.465355 (E_RNA) where: Base-Base interactions energy: -547.311 where: short stacking energy: -242.810 Base-Backbone interact. energy: 0.390 local terms energy: -279.543901 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -50.304 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -847.187547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.187547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.387547 (E_RNA) where: Base-Base interactions energy: -466.479 where: short stacking energy: -213.937 Base-Backbone interact. energy: -0.775 local terms energy: -270.134253 where: bonds (distance) C4'-P energy: -74.440 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -787.534262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.534262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.934262 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.447 local terms energy: -261.995448 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -39.691 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -723.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452005 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -170.688 Base-Backbone interact. energy: 0.352 local terms energy: -240.790126 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1439.862285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.862285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.662285 (E_RNA) where: Base-Base interactions energy: -910.581 where: short stacking energy: -388.275 Base-Backbone interact. energy: -0.413 local terms energy: -404.669032 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -80.403 flat angles C4'-P-C4' energy: -91.651 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -108.482 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1396.880462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.880462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.080462 (E_RNA) where: Base-Base interactions energy: -880.580 where: short stacking energy: -367.444 Base-Backbone interact. energy: -1.633 local terms energy: -386.867279 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -115.594 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1318.136321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.136321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.336321 (E_RNA) where: Base-Base interactions energy: -818.332 where: short stacking energy: -358.002 Base-Backbone interact. energy: -0.803 local terms energy: -371.201219 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -101.559 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1230.882772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.882772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.682772 (E_RNA) where: Base-Base interactions energy: -752.189 where: short stacking energy: -337.183 Base-Backbone interact. energy: 1.220 local terms energy: -364.714177 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -72.237 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -100.059 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1182.840429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.840429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.040429 (E_RNA) where: Base-Base interactions energy: -717.757 where: short stacking energy: -307.628 Base-Backbone interact. energy: -3.378 local terms energy: -333.905543 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1168.866900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.866900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.866900 (E_RNA) where: Base-Base interactions energy: -730.567 where: short stacking energy: -283.877 Base-Backbone interact. energy: -1.811 local terms energy: -328.488648 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -76.354 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -945.565313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.565313 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -238.391 Base-Backbone interact. energy: -0.751 local terms energy: -288.535362 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -50.962 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -854.196951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.796951 (E_RNA) where: Base-Base interactions energy: -468.306 where: short stacking energy: -211.257 Base-Backbone interact. energy: -0.612 local terms energy: -271.879302 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -751.271988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.271988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.871988 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -178.901 Base-Backbone interact. energy: -2.783 local terms energy: -254.772188 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -35.178 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -745.445867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.445867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.645867 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -180.529 Base-Backbone interact. energy: 2.433 local terms energy: -240.232467 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1429.924994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.924994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.124994 (E_RNA) where: Base-Base interactions energy: -895.304 where: short stacking energy: -387.184 Base-Backbone interact. energy: -1.503 local terms energy: -414.318378 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -73.948 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -119.383 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1402.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.978915 (E_RNA) where: Base-Base interactions energy: -878.039 where: short stacking energy: -373.318 Base-Backbone interact. energy: -0.662 local terms energy: -396.278275 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -71.029 flat angles C4'-P-C4' energy: -87.629 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -114.881 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1304.530874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.530874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.730874 (E_RNA) where: Base-Base interactions energy: -810.230 where: short stacking energy: -348.483 Base-Backbone interact. energy: -2.031 local terms energy: -364.469942 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -100.248 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1258.319042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.319042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.919042 (E_RNA) where: Base-Base interactions energy: -786.238 where: short stacking energy: -348.458 Base-Backbone interact. energy: -0.432 local terms energy: -358.249577 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -67.832 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -104.799 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1167.555677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.555677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.555677 (E_RNA) where: Base-Base interactions energy: -707.191 where: short stacking energy: -302.083 Base-Backbone interact. energy: -1.718 local terms energy: -332.646456 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -89.140 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1202.521811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.521811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.921811 (E_RNA) where: Base-Base interactions energy: -747.456 where: short stacking energy: -322.787 Base-Backbone interact. energy: 0.046 local terms energy: -343.511389 where: bonds (distance) C4'-P energy: -62.941 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -84.951 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -990.464954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.464954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.664954 (E_RNA) where: Base-Base interactions energy: -576.645 where: short stacking energy: -252.922 Base-Backbone interact. energy: 3.390 local terms energy: -289.409858 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -65.662 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -843.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.001727 (E_RNA) where: Base-Base interactions energy: -474.420 where: short stacking energy: -216.166 Base-Backbone interact. energy: 1.928 local terms energy: -264.509527 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -47.763 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: 432 Temperature: 1.300000 Total energy: -774.650823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.650823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.250823 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -183.042 Base-Backbone interact. energy: -1.040 local terms energy: -266.871618 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -37.175 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -720.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240049 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -148.854 Base-Backbone interact. energy: 2.221 local terms energy: -243.099130 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1433.409823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.409823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.009823 (E_RNA) where: Base-Base interactions energy: -912.374 where: short stacking energy: -367.995 Base-Backbone interact. energy: -1.865 local terms energy: -396.771412 where: bonds (distance) C4'-P energy: -71.696 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -109.668 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1409.713822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.713822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.913822 (E_RNA) where: Base-Base interactions energy: -878.376 where: short stacking energy: -362.102 Base-Backbone interact. energy: -0.926 local terms energy: -402.611236 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -115.377 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1318.407809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.407809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.607809 (E_RNA) where: Base-Base interactions energy: -829.061 where: short stacking energy: -334.627 Base-Backbone interact. energy: -1.421 local terms energy: -360.124904 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -95.970 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1252.432098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.432098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.632098 (E_RNA) where: Base-Base interactions energy: -773.741 where: short stacking energy: -350.179 Base-Backbone interact. energy: -1.797 local terms energy: -367.094419 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -106.465 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1176.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.821928 (E_RNA) where: Base-Base interactions energy: -727.947 where: short stacking energy: -309.845 Base-Backbone interact. energy: -0.868 local terms energy: -318.007349 where: bonds (distance) C4'-P energy: -61.170 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1203.613741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.613741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.413741 (E_RNA) where: Base-Base interactions energy: -754.600 where: short stacking energy: -319.296 Base-Backbone interact. energy: 2.524 local terms energy: -336.336900 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -96.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -970.172968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.172968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.172968 (E_RNA) where: Base-Base interactions energy: -572.011 where: short stacking energy: -237.327 Base-Backbone interact. energy: 1.222 local terms energy: -273.384013 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -81.083 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -867.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.189084 (E_RNA) where: Base-Base interactions energy: -477.930 where: short stacking energy: -213.017 Base-Backbone interact. energy: -1.914 local terms energy: -276.345342 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -43.730 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: 433 Temperature: 1.300000 Total energy: -748.742856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.742856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.342856 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -190.290 Base-Backbone interact. energy: 0.578 local terms energy: -249.082875 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -28.975 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -738.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.666773 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.527 local terms energy: -230.978764 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1431.987869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.987869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.387869 (E_RNA) where: Base-Base interactions energy: -899.149 where: short stacking energy: -363.724 Base-Backbone interact. energy: -1.965 local terms energy: -410.273707 where: bonds (distance) C4'-P energy: -78.513 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -87.008 flat angles P-C4'-P energy: -58.393 tors. eta vs tors. theta energy: -109.191 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1379.271368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.271368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.471368 (E_RNA) where: Base-Base interactions energy: -870.189 where: short stacking energy: -387.092 Base-Backbone interact. energy: 0.343 local terms energy: -381.625231 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -78.077 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -102.266 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1284.017217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.017217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.817217 (E_RNA) where: Base-Base interactions energy: -787.066 where: short stacking energy: -346.827 Base-Backbone interact. energy: -1.702 local terms energy: -380.049410 where: bonds (distance) C4'-P energy: -73.390 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -101.610 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1260.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.307538 (E_RNA) where: Base-Base interactions energy: -786.341 where: short stacking energy: -328.953 Base-Backbone interact. energy: -2.506 local terms energy: -343.461034 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -95.581 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1248.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.943083 (E_RNA) where: Base-Base interactions energy: -783.786 where: short stacking energy: -324.881 Base-Backbone interact. energy: 0.039 local terms energy: -351.196091 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -69.232 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -99.091 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1132.983129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.983129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.383129 (E_RNA) where: Base-Base interactions energy: -689.164 where: short stacking energy: -297.981 Base-Backbone interact. energy: -2.311 local terms energy: -311.907674 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -80.734 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -956.493963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.493963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.293963 (E_RNA) where: Base-Base interactions energy: -552.859 where: short stacking energy: -246.717 Base-Backbone interact. energy: -0.371 local terms energy: -279.063825 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -896.245970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.045970 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -240.973 Base-Backbone interact. energy: 2.282 local terms energy: -264.224720 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -763.500057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.500057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.100057 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -206.804 Base-Backbone interact. energy: 2.484 local terms energy: -259.502729 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -45.643 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -744.250312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.250312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.250312 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -191.378 Base-Backbone interact. energy: -2.516 local terms energy: -227.228350 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -66.854 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -28.687 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: 435 Temperature: 0.900000 Total energy: -1435.467908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.467908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.067908 (E_RNA) where: Base-Base interactions energy: -908.621 where: short stacking energy: -377.388 Base-Backbone interact. energy: 2.159 local terms energy: -406.606510 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -78.121 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -114.249 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1395.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.637386 (E_RNA) where: Base-Base interactions energy: -871.739 where: short stacking energy: -364.698 Base-Backbone interact. energy: -2.288 local terms energy: -395.610581 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -75.988 flat angles P-C4'-P energy: -66.392 tors. eta vs tors. theta energy: -117.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1295.028745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.028745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.828745 (E_RNA) where: Base-Base interactions energy: -798.820 where: short stacking energy: -341.109 Base-Backbone interact. energy: 0.101 local terms energy: -381.109387 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -104.881 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1280.036715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.036715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.236715 (E_RNA) where: Base-Base interactions energy: -789.952 where: short stacking energy: -330.885 Base-Backbone interact. energy: -2.404 local terms energy: -359.880911 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1247.288726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.288726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.088726 (E_RNA) where: Base-Base interactions energy: -774.200 where: short stacking energy: -330.653 Base-Backbone interact. energy: -0.210 local terms energy: -357.677850 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -78.541 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -98.768 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1093.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.938257 (E_RNA) where: Base-Base interactions energy: -636.676 where: short stacking energy: -267.293 Base-Backbone interact. energy: -2.761 local terms energy: -324.501127 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -80.527 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -975.976921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.976921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.976921 (E_RNA) where: Base-Base interactions energy: -552.672 where: short stacking energy: -252.431 Base-Backbone interact. energy: -1.284 local terms energy: -296.020708 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -59.102 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -869.985698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.985698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.585698 (E_RNA) where: Base-Base interactions energy: -493.946 where: short stacking energy: -255.361 Base-Backbone interact. energy: -0.363 local terms energy: -262.277208 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -750.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.926163 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -184.772 Base-Backbone interact. energy: -1.677 local terms energy: -234.565958 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -34.917 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -712.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409599 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -156.493 Base-Backbone interact. energy: 1.215 local terms energy: -240.060753 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -69.577 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1438.774234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.774234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.374234 (E_RNA) where: Base-Base interactions energy: -917.769 where: short stacking energy: -381.691 Base-Backbone interact. energy: 0.085 local terms energy: -398.689886 where: bonds (distance) C4'-P energy: -73.645 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -62.218 tors. eta vs tors. theta energy: -110.828 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1424.213067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.213067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.213067 (E_RNA) where: Base-Base interactions energy: -891.718 where: short stacking energy: -388.628 Base-Backbone interact. energy: -3.673 local terms energy: -402.822515 where: bonds (distance) C4'-P energy: -71.861 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -115.479 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1313.251738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.251738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.251738 (E_RNA) where: Base-Base interactions energy: -809.112 where: short stacking energy: -346.582 Base-Backbone interact. energy: -2.061 local terms energy: -376.078292 where: bonds (distance) C4'-P energy: -66.439 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -73.938 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -102.943 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1286.421693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.421693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.021693 (E_RNA) where: Base-Base interactions energy: -815.921 where: short stacking energy: -343.369 Base-Backbone interact. energy: -0.318 local terms energy: -356.782658 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -97.817 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1242.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.227254 (E_RNA) where: Base-Base interactions energy: -772.341 where: short stacking energy: -312.967 Base-Backbone interact. energy: -3.856 local terms energy: -353.030031 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -68.675 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -101.716 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1085.784073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.784073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.584073 (E_RNA) where: Base-Base interactions energy: -674.858 where: short stacking energy: -261.993 Base-Backbone interact. energy: 5.015 local terms energy: -291.740927 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -62.192 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -66.775 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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -913.071975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.071975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.671975 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -227.527 Base-Backbone interact. energy: -1.301 local terms energy: -305.646323 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -77.982 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -984.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.827367 (E_RNA) where: Base-Base interactions energy: -544.671 where: short stacking energy: -252.419 Base-Backbone interact. energy: -0.954 local terms energy: -314.202811 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -758.333480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.333480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933480 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.912 local terms energy: -247.282546 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -41.743 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -743.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.091900 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -176.845 Base-Backbone interact. energy: 1.322 local terms energy: -248.282946 where: bonds (distance) C4'-P energy: -60.872 bonds (distance) P-C4' energy: -72.489 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1429.706041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.706041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.106041 (E_RNA) where: Base-Base interactions energy: -896.423 where: short stacking energy: -365.639 Base-Backbone interact. energy: -1.377 local terms energy: -411.306141 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -84.631 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -112.048 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: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1406.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.930533 (E_RNA) where: Base-Base interactions energy: -883.868 where: short stacking energy: -369.569 Base-Backbone interact. energy: -0.255 local terms energy: -392.807514 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -104.343 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1323.270537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.270537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.670537 (E_RNA) where: Base-Base interactions energy: -826.383 where: short stacking energy: -346.519 Base-Backbone interact. energy: -3.573 local terms energy: -363.713683 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -94.739 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1257.715544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.715544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.515544 (E_RNA) where: Base-Base interactions energy: -774.433 where: short stacking energy: -350.413 Base-Backbone interact. energy: -0.646 local terms energy: -367.436850 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -70.099 flat angles P-C4'-P energy: -66.485 tors. eta vs tors. theta energy: -105.924 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1250.206778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.206778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.606778 (E_RNA) where: Base-Base interactions energy: -791.096 where: short stacking energy: -337.288 Base-Backbone interact. energy: -1.475 local terms energy: -346.035604 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -94.374 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1124.361116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.361116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.761116 (E_RNA) where: Base-Base interactions energy: -663.797 where: short stacking energy: -283.170 Base-Backbone interact. energy: -1.272 local terms energy: -329.691518 where: bonds (distance) C4'-P energy: -73.878 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -81.087 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -908.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.597911 (E_RNA) where: Base-Base interactions energy: -477.965 where: short stacking energy: -220.225 Base-Backbone interact. energy: -0.022 local terms energy: -315.610675 where: bonds (distance) C4'-P energy: -67.721 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -57.520 tors. eta vs tors. theta energy: -47.678 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -957.608126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.608126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.408126 (E_RNA) where: Base-Base interactions energy: -539.312 where: short stacking energy: -240.353 Base-Backbone interact. energy: -0.922 local terms energy: -293.173883 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -757.846258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.846258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.446258 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -183.519 Base-Backbone interact. energy: 1.000 local terms energy: -238.996542 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -35.368 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -727.825003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.825003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.225003 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -184.659 Base-Backbone interact. energy: -0.613 local terms energy: -234.297709 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -26.988 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: 438 Temperature: 0.900000 Total energy: -1444.615332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.615332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.215332 (E_RNA) where: Base-Base interactions energy: -920.102 where: short stacking energy: -377.883 Base-Backbone interact. energy: -0.460 local terms energy: -401.652763 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -118.355 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1403.698002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.698002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.098002 (E_RNA) where: Base-Base interactions energy: -874.552 where: short stacking energy: -372.874 Base-Backbone interact. energy: -3.142 local terms energy: -396.404022 where: bonds (distance) C4'-P energy: -67.254 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -88.591 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -111.392 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1305.523253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.523253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.723253 (E_RNA) where: Base-Base interactions energy: -810.793 where: short stacking energy: -355.220 Base-Backbone interact. energy: 3.750 local terms energy: -370.680291 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -96.146 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1240.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.480498 (E_RNA) where: Base-Base interactions energy: -760.366 where: short stacking energy: -342.999 Base-Backbone interact. energy: -1.202 local terms energy: -366.912713 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -101.408 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1277.268516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.268516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.868516 (E_RNA) where: Base-Base interactions energy: -817.871 where: short stacking energy: -337.591 Base-Backbone interact. energy: 0.293 local terms energy: -346.291133 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -75.977 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -102.369 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1130.924460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.924460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.124460 (E_RNA) where: Base-Base interactions energy: -685.455 where: short stacking energy: -280.975 Base-Backbone interact. energy: 4.145 local terms energy: -321.814857 where: bonds (distance) C4'-P energy: -68.934 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -76.963 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: 438 Temperature: 1.200000 Total energy: -983.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.348850 (E_RNA) where: Base-Base interactions energy: -583.504 where: short stacking energy: -249.056 Base-Backbone interact. energy: -0.736 local terms energy: -280.108248 where: bonds (distance) C4'-P energy: -66.764 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -866.987053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.987053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.187053 (E_RNA) where: Base-Base interactions energy: -481.352 where: short stacking energy: -228.379 Base-Backbone interact. energy: -2.803 local terms energy: -273.031353 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -763.564519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.564519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.364519 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -179.005 Base-Backbone interact. energy: -2.601 local terms energy: -259.894664 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -67.791 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -27.354 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -753.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.974592 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -193.263 Base-Backbone interact. energy: 3.868 local terms energy: -244.016559 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1446.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.379477 (E_RNA) where: Base-Base interactions energy: -919.692 where: short stacking energy: -399.634 Base-Backbone interact. energy: -1.430 local terms energy: -403.257670 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -85.633 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -120.232 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: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1403.813737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.813737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.813737 (E_RNA) where: Base-Base interactions energy: -889.675 where: short stacking energy: -378.198 Base-Backbone interact. energy: -1.219 local terms energy: -386.919813 where: bonds (distance) C4'-P energy: -77.670 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -109.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1317.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.114398 (E_RNA) where: Base-Base interactions energy: -816.643 where: short stacking energy: -344.295 Base-Backbone interact. energy: -0.911 local terms energy: -372.560981 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -76.495 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -98.082 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1255.957606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.957606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.557606 (E_RNA) where: Base-Base interactions energy: -762.988 where: short stacking energy: -336.909 Base-Backbone interact. energy: -0.957 local terms energy: -378.612123 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -74.874 flat angles C4'-P-C4' energy: -78.129 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -106.606 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1233.953749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.953749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.953749 (E_RNA) where: Base-Base interactions energy: -769.439 where: short stacking energy: -306.662 Base-Backbone interact. energy: 3.340 local terms energy: -359.854203 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -109.805 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: 439 Temperature: 1.150000 Total energy: -1162.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.558532 (E_RNA) where: Base-Base interactions energy: -689.591 where: short stacking energy: -294.917 Base-Backbone interact. energy: -0.236 local terms energy: -342.731527 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -90.589 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -996.547943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.547943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.347943 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -248.026 Base-Backbone interact. energy: -1.120 local terms energy: -305.482689 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -70.560 flat angles C4'-P-C4' energy: -68.789 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -891.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.969503 (E_RNA) where: Base-Base interactions energy: -497.637 where: short stacking energy: -216.106 Base-Backbone interact. energy: -0.436 local terms energy: -283.896705 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -749.391374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.391374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.791374 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -185.205 Base-Backbone interact. energy: -0.284 local terms energy: -245.609280 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -34.506 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -760.429925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.429925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.829925 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -165.428 Base-Backbone interact. energy: -1.352 local terms energy: -264.350490 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -34.219 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: 440 Temperature: 0.900000 Total energy: -1453.550551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.550551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.350551 (E_RNA) where: Base-Base interactions energy: -912.125 where: short stacking energy: -389.390 Base-Backbone interact. energy: -0.855 local terms energy: -416.370503 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -84.133 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -121.628 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1412.558092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.558092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.758092 (E_RNA) where: Base-Base interactions energy: -875.033 where: short stacking energy: -370.959 Base-Backbone interact. energy: -3.166 local terms energy: -406.559098 where: bonds (distance) C4'-P energy: -75.322 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -86.038 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -116.417 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1322.492949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.492949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.892949 (E_RNA) where: Base-Base interactions energy: -816.886 where: short stacking energy: -349.101 Base-Backbone interact. energy: 4.699 local terms energy: -380.705263 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -101.221 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1266.118319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.118319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.718319 (E_RNA) where: Base-Base interactions energy: -789.355 where: short stacking energy: -348.840 Base-Backbone interact. energy: -0.107 local terms energy: -363.256253 where: bonds (distance) C4'-P energy: -67.207 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -106.100 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1259.259211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.259211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.859211 (E_RNA) where: Base-Base interactions energy: -787.227 where: short stacking energy: -323.514 Base-Backbone interact. energy: -2.553 local terms energy: -356.080108 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -67.524 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -101.405 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1127.027851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.027851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.027851 (E_RNA) where: Base-Base interactions energy: -667.412 where: short stacking energy: -281.057 Base-Backbone interact. energy: -0.902 local terms energy: -332.714363 where: bonds (distance) C4'-P energy: -70.675 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -75.888 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -930.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.488578 (E_RNA) where: Base-Base interactions energy: -527.479 where: short stacking energy: -240.404 Base-Backbone interact. energy: -2.241 local terms energy: -285.768575 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -60.362 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -953.286751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.286751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.686751 (E_RNA) where: Base-Base interactions energy: -532.974 where: short stacking energy: -234.475 Base-Backbone interact. energy: -1.185 local terms energy: -289.528417 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -770.996149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.996149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.196149 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -179.870 Base-Backbone interact. energy: 0.030 local terms energy: -266.707202 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -751.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.153368 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -192.457 Base-Backbone interact. energy: -1.701 local terms energy: -254.666129 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -37.082 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: 441 Temperature: 0.900000 Total energy: -1438.874846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.474846 (E_RNA) where: Base-Base interactions energy: -916.058 where: short stacking energy: -392.017 Base-Backbone interact. energy: -1.945 local terms energy: -398.471203 where: bonds (distance) C4'-P energy: -75.040 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -116.714 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1386.378352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.378352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.578352 (E_RNA) where: Base-Base interactions energy: -865.294 where: short stacking energy: -377.410 Base-Backbone interact. energy: -1.280 local terms energy: -392.004277 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -108.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1331.978334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.978334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.378334 (E_RNA) where: Base-Base interactions energy: -827.984 where: short stacking energy: -355.448 Base-Backbone interact. energy: -0.058 local terms energy: -374.336741 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -104.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1304.606481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.606481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.206481 (E_RNA) where: Base-Base interactions energy: -805.590 where: short stacking energy: -354.707 Base-Backbone interact. energy: -0.055 local terms energy: -385.561757 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -78.773 flat angles P-C4'-P energy: -60.240 tors. eta vs tors. theta energy: -105.759 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1248.707901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.307901 (E_RNA) where: Base-Base interactions energy: -779.824 where: short stacking energy: -340.978 Base-Backbone interact. energy: -0.554 local terms energy: -354.930244 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -65.538 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -108.976 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1104.180646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.180646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.380646 (E_RNA) where: Base-Base interactions energy: -666.333 where: short stacking energy: -280.047 Base-Backbone interact. energy: -1.840 local terms energy: -308.208361 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -70.664 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -911.279506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.279506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479506 (E_RNA) where: Base-Base interactions energy: -501.288 where: short stacking energy: -231.962 Base-Backbone interact. energy: -0.680 local terms energy: -299.511601 where: bonds (distance) C4'-P energy: -60.823 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -949.530178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.530178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.930178 (E_RNA) where: Base-Base interactions energy: -530.333 where: short stacking energy: -237.278 Base-Backbone interact. energy: -2.030 local terms energy: -296.567517 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -48.830 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -752.859853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.859853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.059853 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -182.226 Base-Backbone interact. energy: 2.198 local terms energy: -265.870489 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -722.192122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.192122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792122 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -183.774 Base-Backbone interact. energy: -1.136 local terms energy: -218.815965 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1431.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.420825 (E_RNA) where: Base-Base interactions energy: -914.111 where: short stacking energy: -403.750 Base-Backbone interact. energy: -3.137 local terms energy: -386.172692 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -85.125 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -115.202 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1413.997510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.997510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.797510 (E_RNA) where: Base-Base interactions energy: -902.494 where: short stacking energy: -374.844 Base-Backbone interact. energy: -1.008 local terms energy: -386.295507 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -75.770 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -111.157 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1315.405512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.405512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.805512 (E_RNA) where: Base-Base interactions energy: -829.747 where: short stacking energy: -358.444 Base-Backbone interact. energy: -2.034 local terms energy: -372.025451 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -69.258 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -111.442 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1287.051815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.051815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.851815 (E_RNA) where: Base-Base interactions energy: -777.922 where: short stacking energy: -348.571 Base-Backbone interact. energy: 0.138 local terms energy: -385.067797 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -101.090 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: 442 Temperature: 1.100000 Total energy: -1221.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.593495 (E_RNA) where: Base-Base interactions energy: -742.880 where: short stacking energy: -317.525 Base-Backbone interact. energy: -0.469 local terms energy: -363.244825 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -97.937 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1109.352124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.352124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.352124 (E_RNA) where: Base-Base interactions energy: -693.698 where: short stacking energy: -284.327 Base-Backbone interact. energy: -0.478 local terms energy: -289.175934 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -969.761203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.761203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.561203 (E_RNA) where: Base-Base interactions energy: -556.831 where: short stacking energy: -252.027 Base-Backbone interact. energy: 2.472 local terms energy: -291.202511 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -885.699829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.699829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.299829 (E_RNA) where: Base-Base interactions energy: -477.373 where: short stacking energy: -227.810 Base-Backbone interact. energy: -1.200 local terms energy: -293.726627 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -744.770040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.770040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.170040 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -172.958 Base-Backbone interact. energy: -1.484 local terms energy: -237.094936 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -29.605 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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -749.241924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.241924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.441924 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -183.215 Base-Backbone interact. energy: 0.329 local terms energy: -230.887628 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1408.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.052658 (E_RNA) where: Base-Base interactions energy: -873.930 where: short stacking energy: -376.315 Base-Backbone interact. energy: -0.576 local terms energy: -409.546332 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -87.817 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -118.505 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1407.322736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.322736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.122736 (E_RNA) where: Base-Base interactions energy: -885.446 where: short stacking energy: -378.715 Base-Backbone interact. energy: 0.906 local terms energy: -398.582945 where: bonds (distance) C4'-P energy: -77.675 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -75.453 flat angles P-C4'-P energy: -60.524 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1301.158589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.158589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.758589 (E_RNA) where: Base-Base interactions energy: -816.435 where: short stacking energy: -340.388 Base-Backbone interact. energy: -1.051 local terms energy: -370.272168 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -100.791 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1270.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.289277 (E_RNA) where: Base-Base interactions energy: -799.529 where: short stacking energy: -346.871 Base-Backbone interact. energy: 2.438 local terms energy: -344.197750 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -92.734 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1230.165346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.165346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.365346 (E_RNA) where: Base-Base interactions energy: -768.321 where: short stacking energy: -337.341 Base-Backbone interact. energy: -1.928 local terms energy: -350.115879 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -100.622 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1107.572163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.572163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.572163 (E_RNA) where: Base-Base interactions energy: -648.518 where: short stacking energy: -255.852 Base-Backbone interact. energy: -0.033 local terms energy: -333.021599 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -984.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.787328 (E_RNA) where: Base-Base interactions energy: -552.744 where: short stacking energy: -255.468 Base-Backbone interact. energy: -1.827 local terms energy: -309.216702 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -895.263780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.263780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.663780 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -232.204 Base-Backbone interact. energy: -0.565 local terms energy: -289.859612 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -48.516 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: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -751.862254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.862254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.062254 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -178.350 Base-Backbone interact. energy: -1.259 local terms energy: -259.551705 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -778.751170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.751170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.351170 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -188.512 Base-Backbone interact. energy: 0.113 local terms energy: -253.914603 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1433.767825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.767825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.567825 (E_RNA) where: Base-Base interactions energy: -911.296 where: short stacking energy: -378.324 Base-Backbone interact. energy: -3.444 local terms energy: -394.828005 where: bonds (distance) C4'-P energy: -73.325 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -108.888 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: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1383.550479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.550479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.550479 (E_RNA) where: Base-Base interactions energy: -863.289 where: short stacking energy: -363.617 Base-Backbone interact. energy: 1.760 local terms energy: -396.021036 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -77.717 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -111.379 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1311.505893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.505893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.305893 (E_RNA) where: Base-Base interactions energy: -817.207 where: short stacking energy: -354.460 Base-Backbone interact. energy: 0.351 local terms energy: -379.450233 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -55.433 tors. eta vs tors. theta energy: -108.072 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1284.940498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.940498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.740498 (E_RNA) where: Base-Base interactions energy: -782.469 where: short stacking energy: -331.954 Base-Backbone interact. energy: -1.448 local terms energy: -376.823666 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -76.210 flat angles C4'-P-C4' energy: -78.618 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -104.463 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: 444 Temperature: 1.100000 Total energy: -1242.480458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.480458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.280458 (E_RNA) where: Base-Base interactions energy: -788.952 where: short stacking energy: -334.857 Base-Backbone interact. energy: -0.985 local terms energy: -337.343692 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -91.508 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1141.080745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.080745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.480745 (E_RNA) where: Base-Base interactions energy: -699.946 where: short stacking energy: -286.474 Base-Backbone interact. energy: 1.655 local terms energy: -313.190122 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -84.290 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -968.606711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.606711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.406711 (E_RNA) where: Base-Base interactions energy: -570.642 where: short stacking energy: -249.062 Base-Backbone interact. energy: 3.170 local terms energy: -276.935387 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -910.294239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.094239 (E_RNA) where: Base-Base interactions energy: -506.103 where: short stacking energy: -229.511 Base-Backbone interact. energy: 1.002 local terms energy: -289.993402 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -768.817206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617206 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -187.922 Base-Backbone interact. energy: 2.029 local terms energy: -243.948474 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -74.589 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -21.053 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -734.565031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.565031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.165031 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -180.630 Base-Backbone interact. energy: 1.525 local terms energy: -236.746960 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1440.467518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.467518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.067518 (E_RNA) where: Base-Base interactions energy: -914.768 where: short stacking energy: -380.298 Base-Backbone interact. energy: -1.442 local terms energy: -401.857636 where: bonds (distance) C4'-P energy: -69.775 bonds (distance) P-C4' energy: -74.062 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -114.552 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1377.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.568822 (E_RNA) where: Base-Base interactions energy: -864.970 where: short stacking energy: -357.984 Base-Backbone interact. energy: -2.385 local terms energy: -389.214213 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -111.090 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1327.952139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.952139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.752139 (E_RNA) where: Base-Base interactions energy: -842.108 where: short stacking energy: -356.027 Base-Backbone interact. energy: -0.598 local terms energy: -370.046569 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -88.693 flat angles P-C4'-P energy: -59.744 tors. eta vs tors. theta energy: -96.917 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1260.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.120426 (E_RNA) where: Base-Base interactions energy: -774.617 where: short stacking energy: -335.050 Base-Backbone interact. energy: 0.957 local terms energy: -373.459730 where: bonds (distance) C4'-P energy: -71.770 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -57.546 tors. eta vs tors. theta energy: -102.674 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1230.411238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.411238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.611238 (E_RNA) where: Base-Base interactions energy: -740.861 where: short stacking energy: -325.305 Base-Backbone interact. energy: -0.561 local terms energy: -361.189823 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -92.222 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1127.402352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.402352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.202353 (E_RNA) where: Base-Base interactions energy: -683.193 where: short stacking energy: -264.947 Base-Backbone interact. energy: -0.132 local terms energy: -319.877528 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -67.460 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: 445 Temperature: 1.200000 Total energy: -973.460923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.460923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.860923 (E_RNA) where: Base-Base interactions energy: -560.085 where: short stacking energy: -255.858 Base-Backbone interact. energy: -0.795 local terms energy: -282.980817 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -815.423469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.423469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.423469 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.303 local terms energy: -284.572082 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -70.608 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -847.449208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.449208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.049208 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -201.786 Base-Backbone interact. energy: -0.567 local terms energy: -283.114744 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -53.353 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -721.135157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.135157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735157 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -185.900 Base-Backbone interact. energy: -0.253 local terms energy: -230.518681 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1388.403091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.403091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.603091 (E_RNA) where: Base-Base interactions energy: -868.040 where: short stacking energy: -373.710 Base-Backbone interact. energy: -1.381 local terms energy: -391.182775 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -112.276 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1420.195506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.195506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.795506 (E_RNA) where: Base-Base interactions energy: -893.476 where: short stacking energy: -379.120 Base-Backbone interact. energy: -0.815 local terms energy: -403.504716 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -85.163 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1318.517045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.517045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.317045 (E_RNA) where: Base-Base interactions energy: -832.894 where: short stacking energy: -345.082 Base-Backbone interact. energy: 0.275 local terms energy: -370.698139 where: bonds (distance) C4'-P energy: -72.955 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -75.323 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -103.457 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1284.954706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.954706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.754706 (E_RNA) where: Base-Base interactions energy: -769.423 where: short stacking energy: -338.668 Base-Backbone interact. energy: -0.474 local terms energy: -399.857819 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -73.525 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -109.893 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1248.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.831236 (E_RNA) where: Base-Base interactions energy: -789.140 where: short stacking energy: -328.003 Base-Backbone interact. energy: 2.649 local terms energy: -334.340156 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -94.298 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1153.655858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.655858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.255858 (E_RNA) where: Base-Base interactions energy: -688.269 where: short stacking energy: -297.640 Base-Backbone interact. energy: -0.965 local terms energy: -342.022056 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -83.084 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -979.736146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.736146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.136146 (E_RNA) where: Base-Base interactions energy: -582.947 where: short stacking energy: -240.300 Base-Backbone interact. energy: 0.389 local terms energy: -276.578068 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -794.508102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.508102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.308102 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -188.670 Base-Backbone interact. energy: -1.229 local terms energy: -252.465440 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -30.391 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -829.821926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.821926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.421926 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -210.161 Base-Backbone interact. energy: -0.347 local terms energy: -271.890343 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -51.116 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -735.389736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.789736 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.369 local terms energy: -253.796284 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -71.631 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -23.128 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1387.370062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.370062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.970062 (E_RNA) where: Base-Base interactions energy: -858.447 where: short stacking energy: -371.844 Base-Backbone interact. energy: 0.131 local terms energy: -406.653610 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -111.765 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1399.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.511270 (E_RNA) where: Base-Base interactions energy: -891.799 where: short stacking energy: -369.768 Base-Backbone interact. energy: 1.396 local terms energy: -387.108369 where: bonds (distance) C4'-P energy: -78.658 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1287.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.427262 (E_RNA) where: Base-Base interactions energy: -811.199 where: short stacking energy: -349.083 Base-Backbone interact. energy: 2.461 local terms energy: -363.689666 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -99.956 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1297.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.730012 (E_RNA) where: Base-Base interactions energy: -811.008 where: short stacking energy: -351.070 Base-Backbone interact. energy: -1.149 local terms energy: -359.573726 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -72.911 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -101.990 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: 447 Temperature: 1.100000 Total energy: -1267.003664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.003664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.603664 (E_RNA) where: Base-Base interactions energy: -800.649 where: short stacking energy: -338.906 Base-Backbone interact. energy: -0.411 local terms energy: -352.543174 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -82.773 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -96.516 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1140.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.589282 (E_RNA) where: Base-Base interactions energy: -695.397 where: short stacking energy: -298.202 Base-Backbone interact. energy: 2.501 local terms energy: -321.693124 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -74.080 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: 447 Temperature: 1.200000 Total energy: -950.539974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.539974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.739974 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -256.811 Base-Backbone interact. energy: -2.376 local terms energy: -298.646863 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -785.296626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.696626 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -194.645 Base-Backbone interact. energy: 1.104 local terms energy: -255.079093 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -44.693 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -735.301073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.301073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.301073 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -174.293 Base-Backbone interact. energy: -1.077 local terms energy: -235.884046 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -25.011 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -718.239840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.239840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039840 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -170.350 Base-Backbone interact. energy: 1.460 local terms energy: -229.198189 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1433.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.271652 (E_RNA) where: Base-Base interactions energy: -909.380 where: short stacking energy: -367.417 Base-Backbone interact. energy: -0.940 local terms energy: -398.951086 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -60.209 tors. eta vs tors. theta energy: -116.844 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1368.667545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.667545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.867545 (E_RNA) where: Base-Base interactions energy: -847.748 where: short stacking energy: -368.112 Base-Backbone interact. energy: -0.689 local terms energy: -392.431055 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -112.439 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1292.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.231669 (E_RNA) where: Base-Base interactions energy: -823.602 where: short stacking energy: -360.895 Base-Backbone interact. energy: -0.506 local terms energy: -357.123453 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -106.988 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1285.265184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.265184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.665184 (E_RNA) where: Base-Base interactions energy: -782.505 where: short stacking energy: -341.040 Base-Backbone interact. energy: -1.307 local terms energy: -371.852510 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -102.957 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1262.862099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.862099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.462099 (E_RNA) where: Base-Base interactions energy: -779.013 where: short stacking energy: -341.079 Base-Backbone interact. energy: -0.591 local terms energy: -369.858365 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -71.249 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -53.817 tors. eta vs tors. theta energy: -106.629 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1156.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.146204 (E_RNA) where: Base-Base interactions energy: -706.956 where: short stacking energy: -308.425 Base-Backbone interact. energy: 0.223 local terms energy: -323.413062 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -78.354 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: 448 Temperature: 1.200000 Total energy: -976.110941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.110941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.310941 (E_RNA) where: Base-Base interactions energy: -546.267 where: short stacking energy: -247.219 Base-Backbone interact. energy: 0.175 local terms energy: -302.218623 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -56.949 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -786.616616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.616616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.016616 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -217.765 Base-Backbone interact. energy: 3.607 local terms energy: -262.130644 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -38.780 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -781.120705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.120705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.720705 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -197.674 Base-Backbone interact. energy: 2.216 local terms energy: -265.698009 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -29.536 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -730.887355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.887355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.087355 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -188.927 Base-Backbone interact. energy: -0.343 local terms energy: -228.558823 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1446.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.938206 (E_RNA) where: Base-Base interactions energy: -901.860 where: short stacking energy: -379.911 Base-Backbone interact. energy: 0.385 local terms energy: -420.463114 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -74.795 flat angles C4'-P-C4' energy: -83.860 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: -113.030 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1382.471210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.471210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.471210 (E_RNA) where: Base-Base interactions energy: -868.731 where: short stacking energy: -378.192 Base-Backbone interact. energy: 1.222 local terms energy: -388.962712 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -91.894 flat angles P-C4'-P energy: -52.804 tors. eta vs tors. theta energy: -107.792 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1285.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.784374 (E_RNA) where: Base-Base interactions energy: -811.057 where: short stacking energy: -346.211 Base-Backbone interact. energy: -0.401 local terms energy: -362.326056 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -78.404 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -109.708 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1273.664335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.664335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.664335 (E_RNA) where: Base-Base interactions energy: -809.825 where: short stacking energy: -327.243 Base-Backbone interact. energy: -1.544 local terms energy: -336.294891 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -76.168 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -86.527 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: 449 Temperature: 1.100000 Total energy: -1247.687405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.687405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.287405 (E_RNA) where: Base-Base interactions energy: -771.227 where: short stacking energy: -321.116 Base-Backbone interact. energy: -1.658 local terms energy: -361.401972 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -47.191 tors. eta vs tors. theta energy: -99.589 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1088.512317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.512317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.712317 (E_RNA) where: Base-Base interactions energy: -631.325 where: short stacking energy: -268.764 Base-Backbone interact. energy: -0.197 local terms energy: -329.189873 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -74.958 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: 449 Temperature: 1.200000 Total energy: -958.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.611217 (E_RNA) where: Base-Base interactions energy: -521.357 where: short stacking energy: -248.991 Base-Backbone interact. energy: -1.544 local terms energy: -309.710637 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -65.023 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -770.352828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.352828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.552828 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -194.660 Base-Backbone interact. energy: -1.454 local terms energy: -253.228748 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -75.141 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -785.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.325479 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -180.728 Base-Backbone interact. energy: -0.432 local terms energy: -275.905692 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -29.683 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -721.804109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.804109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204109 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -182.021 Base-Backbone interact. energy: 0.131 local terms energy: -238.751152 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -32.636 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: 450 Temperature: 0.900000 Total energy: -1430.474290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.474290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.074290 (E_RNA) where: Base-Base interactions energy: -911.182 where: short stacking energy: -393.431 Base-Backbone interact. energy: -2.256 local terms energy: -394.635742 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -111.368 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1395.960023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.960023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.760023 (E_RNA) where: Base-Base interactions energy: -868.936 where: short stacking energy: -370.421 Base-Backbone interact. energy: -1.212 local terms energy: -401.612908 where: bonds (distance) C4'-P energy: -72.450 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -83.083 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -118.215 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1305.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.977390 (E_RNA) where: Base-Base interactions energy: -828.942 where: short stacking energy: -346.969 Base-Backbone interact. energy: -0.843 local terms energy: -362.192426 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -79.726 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -96.542 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1339.097935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.097935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.897935 (E_RNA) where: Base-Base interactions energy: -843.593 where: short stacking energy: -353.219 Base-Backbone interact. energy: -1.033 local terms energy: -370.271944 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -68.488 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -102.912 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: 450 Temperature: 1.100000 Total energy: -1243.716761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.716761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.516761 (E_RNA) where: Base-Base interactions energy: -769.905 where: short stacking energy: -322.898 Base-Backbone interact. energy: -0.351 local terms energy: -358.261057 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -103.221 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1053.445206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.445206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.845206 (E_RNA) where: Base-Base interactions energy: -624.310 where: short stacking energy: -285.677 Base-Backbone interact. energy: -0.629 local terms energy: -298.906380 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -72.803 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -958.372754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.372754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.372754 (E_RNA) where: Base-Base interactions energy: -531.600 where: short stacking energy: -239.452 Base-Backbone interact. energy: -0.563 local terms energy: -300.210468 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -63.317 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -786.427890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.427890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.827890 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -203.792 Base-Backbone interact. energy: 0.676 local terms energy: -270.932030 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -42.112 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: 450 Temperature: 1.300000 Total energy: -783.518501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.518501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.518501 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -193.149 Base-Backbone interact. energy: -0.921 local terms energy: -263.893370 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -730.943002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.943002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.343002 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.846 local terms energy: -252.297799 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -69.334 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -29.110 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: 451 Temperature: 0.900000 Total energy: -1431.946723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.946723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.746723 (E_RNA) where: Base-Base interactions energy: -912.409 where: short stacking energy: -384.136 Base-Backbone interact. energy: -1.935 local terms energy: -393.402794 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -80.463 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -108.293 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1399.353995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.353995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.553995 (E_RNA) where: Base-Base interactions energy: -873.439 where: short stacking energy: -381.607 Base-Backbone interact. energy: -0.409 local terms energy: -397.705697 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -90.242 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -110.000 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1295.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.977163 (E_RNA) where: Base-Base interactions energy: -820.646 where: short stacking energy: -329.185 Base-Backbone interact. energy: -2.488 local terms energy: -356.843424 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -90.102 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1338.432811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.432811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.832811 (E_RNA) where: Base-Base interactions energy: -836.467 where: short stacking energy: -330.236 Base-Backbone interact. energy: -2.450 local terms energy: -369.916220 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -100.037 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1240.682086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.682086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.482086 (E_RNA) where: Base-Base interactions energy: -764.487 where: short stacking energy: -330.367 Base-Backbone interact. energy: 2.131 local terms energy: -363.126569 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -94.757 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1049.469176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.469176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.869176 (E_RNA) where: Base-Base interactions energy: -597.400 where: short stacking energy: -271.208 Base-Backbone interact. energy: 1.066 local terms energy: -323.534597 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -65.495 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -957.866838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.866838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.666838 (E_RNA) where: Base-Base interactions energy: -512.948 where: short stacking energy: -226.274 Base-Backbone interact. energy: -0.796 local terms energy: -319.922676 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -82.885 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -769.187832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.987832 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -192.189 Base-Backbone interact. energy: 1.554 local terms energy: -246.756523 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -35.019 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -750.769016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.769016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.969016 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -193.847 Base-Backbone interact. energy: 0.418 local terms energy: -253.977203 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -65.673 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -732.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.099108 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -177.352 Base-Backbone interact. energy: 4.743 local terms energy: -233.394141 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1428.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.701790 (E_RNA) where: Base-Base interactions energy: -921.427 where: short stacking energy: -380.071 Base-Backbone interact. energy: 0.270 local terms energy: -384.544539 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -87.043 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -113.069 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1377.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.427403 (E_RNA) where: Base-Base interactions energy: -864.569 where: short stacking energy: -352.617 Base-Backbone interact. energy: -2.003 local terms energy: -382.855485 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -83.558 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -114.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1377.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.996055 (E_RNA) where: Base-Base interactions energy: -862.511 where: short stacking energy: -363.481 Base-Backbone interact. energy: -0.556 local terms energy: -386.929749 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -82.147 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -111.561 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1270.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.662579 (E_RNA) where: Base-Base interactions energy: -805.650 where: short stacking energy: -310.788 Base-Backbone interact. energy: -1.507 local terms energy: -349.505010 where: bonds (distance) C4'-P energy: -76.757 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -88.175 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1272.620063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.620063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.420063 (E_RNA) where: Base-Base interactions energy: -799.576 where: short stacking energy: -335.987 Base-Backbone interact. energy: -1.836 local terms energy: -356.008686 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -102.678 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1070.054228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.054228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.454228 (E_RNA) where: Base-Base interactions energy: -609.767 where: short stacking energy: -264.332 Base-Backbone interact. energy: 1.576 local terms energy: -332.263543 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -64.998 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -80.087 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -963.505018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.505018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.105018 (E_RNA) where: Base-Base interactions energy: -559.846 where: short stacking energy: -224.270 Base-Backbone interact. energy: 2.577 local terms energy: -283.835216 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -69.223 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -790.162215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.162215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.962215 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -197.107 Base-Backbone interact. energy: -0.117 local terms energy: -266.729334 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -34.701 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -748.105567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.105567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505567 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -181.047 Base-Backbone interact. energy: -1.084 local terms energy: -245.748071 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -26.198 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -731.197356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.197356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.797356 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.603 local terms energy: -231.546133 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1441.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.406182 (E_RNA) where: Base-Base interactions energy: -914.926 where: short stacking energy: -395.776 Base-Backbone interact. energy: -1.825 local terms energy: -402.655158 where: bonds (distance) C4'-P energy: -76.292 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -116.563 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1393.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.237531 (E_RNA) where: Base-Base interactions energy: -871.927 where: short stacking energy: -377.770 Base-Backbone interact. energy: -1.058 local terms energy: -392.252121 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -74.140 flat angles C4'-P-C4' energy: -81.676 flat angles P-C4'-P energy: -54.757 tors. eta vs tors. theta energy: -110.020 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1373.469024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.469024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.669024 (E_RNA) where: Base-Base interactions energy: -892.070 where: short stacking energy: -354.136 Base-Backbone interact. energy: -0.494 local terms energy: -353.104631 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -74.586 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -105.176 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1287.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.355446 (E_RNA) where: Base-Base interactions energy: -822.342 where: short stacking energy: -326.658 Base-Backbone interact. energy: -0.201 local terms energy: -349.812278 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -96.662 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1273.769947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.769947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.369947 (E_RNA) where: Base-Base interactions energy: -789.226 where: short stacking energy: -350.697 Base-Backbone interact. energy: -0.050 local terms energy: -371.094126 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -70.008 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -99.003 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1066.379268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.379268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.579268 (E_RNA) where: Base-Base interactions energy: -618.368 where: short stacking energy: -269.643 Base-Backbone interact. energy: 0.617 local terms energy: -320.827415 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -66.461 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: 453 Temperature: 1.200000 Total energy: -979.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.173615 (E_RNA) where: Base-Base interactions energy: -546.111 where: short stacking energy: -244.831 Base-Backbone interact. energy: 1.368 local terms energy: -310.430629 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -779.729358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.729358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.329358 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -217.605 Base-Backbone interact. energy: -0.418 local terms energy: -247.467987 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -755.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.132901 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -184.286 Base-Backbone interact. energy: -1.024 local terms energy: -270.481529 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -33.299 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -717.277327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.277327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477327 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -174.536 Base-Backbone interact. energy: 3.948 local terms energy: -228.557336 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -66.923 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1444.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.661437 (E_RNA) where: Base-Base interactions energy: -906.270 where: short stacking energy: -379.399 Base-Backbone interact. energy: -0.802 local terms energy: -414.589978 where: bonds (distance) C4'-P energy: -72.970 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -113.888 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1390.518328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.518328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.918328 (E_RNA) where: Base-Base interactions energy: -876.031 where: short stacking energy: -375.047 Base-Backbone interact. energy: -1.454 local terms energy: -383.433002 where: bonds (distance) C4'-P energy: -67.738 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -105.255 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1388.003820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.003820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.003820 (E_RNA) where: Base-Base interactions energy: -879.216 where: short stacking energy: -350.087 Base-Backbone interact. energy: -2.396 local terms energy: -380.392065 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -82.597 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -107.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1249.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.598469 (E_RNA) where: Base-Base interactions energy: -783.971 where: short stacking energy: -306.650 Base-Backbone interact. energy: -1.316 local terms energy: -352.311015 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -85.382 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1236.091772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.091772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.491772 (E_RNA) where: Base-Base interactions energy: -776.643 where: short stacking energy: -349.822 Base-Backbone interact. energy: -0.307 local terms energy: -347.541786 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -97.036 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1074.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.411999 (E_RNA) where: Base-Base interactions energy: -618.026 where: short stacking energy: -277.855 Base-Backbone interact. energy: -0.751 local terms energy: -325.635361 where: bonds (distance) C4'-P energy: -62.266 bonds (distance) P-C4' energy: -75.758 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -69.030 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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -974.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.836516 (E_RNA) where: Base-Base interactions energy: -547.915 where: short stacking energy: -253.836 Base-Backbone interact. energy: -3.291 local terms energy: -295.630622 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -59.305 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -778.070094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.070094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.870094 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -176.094 Base-Backbone interact. energy: -3.698 local terms energy: -266.249630 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -25.061 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -732.430846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.430846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.030846 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -167.966 Base-Backbone interact. energy: -1.466 local terms energy: -248.256688 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -27.290 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -719.616929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.616929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216929 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.583 local terms energy: -241.842249 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1419.284607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.284607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.884607 (E_RNA) where: Base-Base interactions energy: -901.834 where: short stacking energy: -379.183 Base-Backbone interact. energy: -1.054 local terms energy: -393.997173 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -87.367 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -111.197 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1412.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.462221 (E_RNA) where: Base-Base interactions energy: -877.284 where: short stacking energy: -368.486 Base-Backbone interact. energy: 1.583 local terms energy: -408.761293 where: bonds (distance) C4'-P energy: -80.082 bonds (distance) P-C4' energy: -72.938 flat angles C4'-P-C4' energy: -80.010 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -117.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1346.086331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.086331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.286331 (E_RNA) where: Base-Base interactions energy: -849.924 where: short stacking energy: -352.071 Base-Backbone interact. energy: -1.853 local terms energy: -366.509074 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -81.238 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -102.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1260.339273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.339273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.739273 (E_RNA) where: Base-Base interactions energy: -817.454 where: short stacking energy: -329.861 Base-Backbone interact. energy: -0.896 local terms energy: -330.389145 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -98.489 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1232.729335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.729335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.329335 (E_RNA) where: Base-Base interactions energy: -741.826 where: short stacking energy: -331.208 Base-Backbone interact. energy: 1.320 local terms energy: -378.823335 where: bonds (distance) C4'-P energy: -68.999 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -81.576 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -102.426 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1065.528636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.528636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.928636 (E_RNA) where: Base-Base interactions energy: -623.747 where: short stacking energy: -272.712 Base-Backbone interact. energy: 0.644 local terms energy: -312.825929 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -73.258 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -996.444352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.444352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.644352 (E_RNA) where: Base-Base interactions energy: -552.036 where: short stacking energy: -260.388 Base-Backbone interact. energy: -0.467 local terms energy: -316.141587 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -78.675 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -64.320 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -789.891157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.891157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.091157 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -217.445 Base-Backbone interact. energy: -3.097 local terms energy: -263.516685 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -744.744431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.744431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.344431 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -188.793 Base-Backbone interact. energy: -0.011 local terms energy: -230.418038 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -36.549 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -728.533410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.133410 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -184.740 Base-Backbone interact. energy: 2.465 local terms energy: -242.198565 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1433.828186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.828186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.628186 (E_RNA) where: Base-Base interactions energy: -904.201 where: short stacking energy: -380.549 Base-Backbone interact. energy: -1.374 local terms energy: -404.053762 where: bonds (distance) C4'-P energy: -74.482 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -109.751 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1400.162601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.162601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.562601 (E_RNA) where: Base-Base interactions energy: -885.620 where: short stacking energy: -353.927 Base-Backbone interact. energy: -1.173 local terms energy: -383.769356 where: bonds (distance) C4'-P energy: -68.988 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -111.011 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1293.439238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.439238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.039238 (E_RNA) where: Base-Base interactions energy: -842.012 where: short stacking energy: -334.212 Base-Backbone interact. energy: -1.840 local terms energy: -336.186455 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -94.584 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1321.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.395228 (E_RNA) where: Base-Base interactions energy: -818.049 where: short stacking energy: -335.328 Base-Backbone interact. energy: -2.920 local terms energy: -374.425966 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -74.109 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -100.200 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: 456 Temperature: 1.100000 Total energy: -1232.459720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.459720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.059720 (E_RNA) where: Base-Base interactions energy: -771.377 where: short stacking energy: -309.300 Base-Backbone interact. energy: -1.427 local terms energy: -346.255683 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -96.765 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1083.394187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.394187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.194187 (E_RNA) where: Base-Base interactions energy: -637.821 where: short stacking energy: -252.747 Base-Backbone interact. energy: 0.043 local terms energy: -321.415896 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -71.788 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -60.194 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: 456 Temperature: 1.200000 Total energy: -982.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.517181 (E_RNA) where: Base-Base interactions energy: -571.923 where: short stacking energy: -243.776 Base-Backbone interact. energy: 0.760 local terms energy: -285.353360 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -68.667 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -777.637874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.637874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.437874 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.253 local terms energy: -264.192433 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -34.796 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -746.460842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.260842 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -178.052 Base-Backbone interact. energy: -0.724 local terms energy: -232.677984 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -26.447 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -755.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.368634 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -180.643 Base-Backbone interact. energy: -0.106 local terms energy: -248.917337 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1430.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.064645 (E_RNA) where: Base-Base interactions energy: -924.615 where: short stacking energy: -388.021 Base-Backbone interact. energy: -0.921 local terms energy: -384.528482 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -73.583 flat angles C4'-P-C4' energy: -87.010 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -110.564 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1408.403151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.403151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.803151 (E_RNA) where: Base-Base interactions energy: -877.838 where: short stacking energy: -367.408 Base-Backbone interact. energy: -2.349 local terms energy: -398.616270 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -73.589 flat angles C4'-P-C4' energy: -85.790 flat angles P-C4'-P energy: -58.199 tors. eta vs tors. theta energy: -114.547 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1280.524536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.524536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.324536 (E_RNA) where: Base-Base interactions energy: -801.093 where: short stacking energy: -326.687 Base-Backbone interact. energy: -0.592 local terms energy: -363.638695 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -90.534 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1302.411389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.411389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.811389 (E_RNA) where: Base-Base interactions energy: -792.591 where: short stacking energy: -338.853 Base-Backbone interact. energy: -0.348 local terms energy: -379.872982 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -72.245 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -97.211 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1227.328296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.328296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.128296 (E_RNA) where: Base-Base interactions energy: -746.712 where: short stacking energy: -344.996 Base-Backbone interact. energy: -1.223 local terms energy: -364.193286 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -79.413 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -98.224 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1134.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.718080 (E_RNA) where: Base-Base interactions energy: -675.186 where: short stacking energy: -285.599 Base-Backbone interact. energy: 0.492 local terms energy: -336.023914 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -69.281 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -84.028 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: 457 Temperature: 1.200000 Total energy: -937.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.182069 (E_RNA) where: Base-Base interactions energy: -527.783 where: short stacking energy: -242.297 Base-Backbone interact. energy: -1.687 local terms energy: -280.712666 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -56.376 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -782.843757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.843757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.243757 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -205.316 Base-Backbone interact. energy: 0.604 local terms energy: -257.509819 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -46.054 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -774.073075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.073075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.273075 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -209.911 Base-Backbone interact. energy: 0.836 local terms energy: -243.577420 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -724.333079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.333079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533079 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -177.491 Base-Backbone interact. energy: -2.060 local terms energy: -236.748825 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1429.748030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.748030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.548030 (E_RNA) where: Base-Base interactions energy: -910.324 where: short stacking energy: -368.579 Base-Backbone interact. energy: 1.238 local terms energy: -396.462828 where: bonds (distance) C4'-P energy: -71.566 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -109.389 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1388.177064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.177064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.577064 (E_RNA) where: Base-Base interactions energy: -875.931 where: short stacking energy: -369.239 Base-Backbone interact. energy: -1.205 local terms energy: -381.441003 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -83.975 flat angles P-C4'-P energy: -58.477 tors. eta vs tors. theta energy: -105.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1350.641512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.841512 (E_RNA) where: Base-Base interactions energy: -850.476 where: short stacking energy: -367.458 Base-Backbone interact. energy: -0.753 local terms energy: -371.612629 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -101.905 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1269.549037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.549037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.349037 (E_RNA) where: Base-Base interactions energy: -806.858 where: short stacking energy: -327.818 Base-Backbone interact. energy: -1.001 local terms energy: -346.490275 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -75.623 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -93.956 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1231.304958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.304958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.104958 (E_RNA) where: Base-Base interactions energy: -747.397 where: short stacking energy: -334.796 Base-Backbone interact. energy: 0.588 local terms energy: -369.296427 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -100.438 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1120.181013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.181013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.381013 (E_RNA) where: Base-Base interactions energy: -673.630 where: short stacking energy: -282.935 Base-Backbone interact. energy: -1.661 local terms energy: -317.090718 where: bonds (distance) C4'-P energy: -76.734 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -72.663 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: 458 Temperature: 1.200000 Total energy: -942.604521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.604521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.604521 (E_RNA) where: Base-Base interactions energy: -538.088 where: short stacking energy: -231.894 Base-Backbone interact. energy: -2.213 local terms energy: -276.303694 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -46.708 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -800.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.815894 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -170.810 Base-Backbone interact. energy: -1.017 local terms energy: -277.434490 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -756.530644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.530644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.330644 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -168.821 Base-Backbone interact. energy: 0.819 local terms energy: -253.201782 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -25.898 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -728.700573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.700573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.300573 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.252 local terms energy: -237.656465 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1446.823429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.823429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.423429 (E_RNA) where: Base-Base interactions energy: -920.785 where: short stacking energy: -386.675 Base-Backbone interact. energy: 2.276 local terms energy: -405.914419 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -87.825 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -114.787 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1408.746888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.746888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.146888 (E_RNA) where: Base-Base interactions energy: -879.063 where: short stacking energy: -364.760 Base-Backbone interact. energy: 0.112 local terms energy: -400.196166 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -71.535 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -107.576 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1364.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.849049 (E_RNA) where: Base-Base interactions energy: -855.187 where: short stacking energy: -382.431 Base-Backbone interact. energy: -1.558 local terms energy: -380.104659 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -111.460 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1266.555689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.555689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.355689 (E_RNA) where: Base-Base interactions energy: -792.169 where: short stacking energy: -305.028 Base-Backbone interact. energy: -1.873 local terms energy: -357.314158 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -89.491 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1248.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.106891 (E_RNA) where: Base-Base interactions energy: -758.611 where: short stacking energy: -356.986 Base-Backbone interact. energy: -0.298 local terms energy: -376.197057 where: bonds (distance) C4'-P energy: -64.417 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -107.362 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1164.109917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.109917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.509917 (E_RNA) where: Base-Base interactions energy: -727.499 where: short stacking energy: -299.110 Base-Backbone interact. energy: 3.222 local terms energy: -310.233228 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -78.710 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -72.741 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -953.290863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.290863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.090863 (E_RNA) where: Base-Base interactions energy: -540.924 where: short stacking energy: -252.777 Base-Backbone interact. energy: -0.962 local terms energy: -287.204879 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -781.336285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.336285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.736285 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -187.795 Base-Backbone interact. energy: 2.170 local terms energy: -263.406578 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -39.616 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: 459 Temperature: 1.300000 Total energy: -744.266287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.266287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.866287 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.852 local terms energy: -254.268652 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -67.290 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -30.654 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -716.426930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.426930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226930 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -176.755 Base-Backbone interact. energy: 3.103 local terms energy: -219.981578 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1441.468807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.468807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.268807 (E_RNA) where: Base-Base interactions energy: -900.952 where: short stacking energy: -380.636 Base-Backbone interact. energy: -1.268 local terms energy: -415.048813 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -78.354 flat angles C4'-P-C4' energy: -83.302 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -113.408 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1405.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.968490 (E_RNA) where: Base-Base interactions energy: -887.015 where: short stacking energy: -370.198 Base-Backbone interact. energy: -1.280 local terms energy: -392.673111 where: bonds (distance) C4'-P energy: -66.895 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -81.768 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -106.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1354.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.623727 (E_RNA) where: Base-Base interactions energy: -845.231 where: short stacking energy: -368.814 Base-Backbone interact. energy: -1.832 local terms energy: -384.561221 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -114.908 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1293.325618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.325618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.925618 (E_RNA) where: Base-Base interactions energy: -816.833 where: short stacking energy: -345.631 Base-Backbone interact. energy: -0.316 local terms energy: -362.776736 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -95.699 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1215.629250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.829250 (E_RNA) where: Base-Base interactions energy: -749.700 where: short stacking energy: -337.765 Base-Backbone interact. energy: -0.772 local terms energy: -355.357281 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -81.663 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -101.943 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1166.372232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.372232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.572232 (E_RNA) where: Base-Base interactions energy: -714.564 where: short stacking energy: -312.239 Base-Backbone interact. energy: 0.415 local terms energy: -324.422608 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -60.307 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -79.415 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: 460 Temperature: 1.200000 Total energy: -979.218308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.218308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.418308 (E_RNA) where: Base-Base interactions energy: -558.645 where: short stacking energy: -234.196 Base-Backbone interact. energy: -1.357 local terms energy: -291.416698 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -47.224 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -784.020741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.020741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.820741 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -191.605 Base-Backbone interact. energy: -1.691 local terms energy: -256.106326 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -735.084713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.084713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884713 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.156 local terms energy: -239.205769 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -36.985 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -721.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569841 (E_RNA) where: Base-Base interactions energy: -376.368 where: short stacking energy: -196.490 Base-Backbone interact. energy: -0.382 local terms energy: -231.820096 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1427.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.234337 (E_RNA) where: Base-Base interactions energy: -898.109 where: short stacking energy: -377.230 Base-Backbone interact. energy: -0.997 local terms energy: -406.128311 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -111.532 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1388.650105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.650105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.050105 (E_RNA) where: Base-Base interactions energy: -882.830 where: short stacking energy: -369.993 Base-Backbone interact. energy: -0.787 local terms energy: -375.432729 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -78.876 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -115.044 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1324.606737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.606737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.806737 (E_RNA) where: Base-Base interactions energy: -837.406 where: short stacking energy: -330.233 Base-Backbone interact. energy: 1.267 local terms energy: -369.667245 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -78.563 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -95.306 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1259.626749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.626749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.426749 (E_RNA) where: Base-Base interactions energy: -768.908 where: short stacking energy: -336.860 Base-Backbone interact. energy: -0.976 local terms energy: -374.542220 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -102.236 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1242.940076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.940076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.140076 (E_RNA) where: Base-Base interactions energy: -774.390 where: short stacking energy: -323.600 Base-Backbone interact. energy: -1.104 local terms energy: -357.646172 where: bonds (distance) C4'-P energy: -65.252 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -98.007 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1180.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.896763 (E_RNA) where: Base-Base interactions energy: -711.004 where: short stacking energy: -313.702 Base-Backbone interact. energy: -1.024 local terms energy: -340.869433 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -79.599 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: 461 Temperature: 1.200000 Total energy: -944.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.175330 (E_RNA) where: Base-Base interactions energy: -562.983 where: short stacking energy: -262.158 Base-Backbone interact. energy: -0.088 local terms energy: -264.103888 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -816.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.270183 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -189.296 Base-Backbone interact. energy: 0.135 local terms energy: -282.202826 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -753.610481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.610481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.210481 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -190.530 Base-Backbone interact. energy: 1.267 local terms energy: -238.008037 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -78.236 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -31.751 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -732.786451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.786451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.586451 (E_RNA) where: Base-Base interactions energy: -363.362 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.549 local terms energy: -262.676071 where: bonds (distance) C4'-P energy: -76.560 bonds (distance) P-C4' energy: -61.912 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -37.666 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: 462 Temperature: 0.900000 Total energy: -1433.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.727629 (E_RNA) where: Base-Base interactions energy: -911.138 where: short stacking energy: -387.451 Base-Backbone interact. energy: -0.408 local terms energy: -403.181257 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -77.482 flat angles C4'-P-C4' energy: -89.301 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -111.954 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1371.772757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.772757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.772757 (E_RNA) where: Base-Base interactions energy: -853.383 where: short stacking energy: -358.629 Base-Backbone interact. energy: -2.177 local terms energy: -390.212953 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -81.833 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -110.451 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1275.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.904870 (E_RNA) where: Base-Base interactions energy: -793.410 where: short stacking energy: -365.647 Base-Backbone interact. energy: -2.087 local terms energy: -364.408208 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -108.059 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1314.761963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.761963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.161963 (E_RNA) where: Base-Base interactions energy: -819.991 where: short stacking energy: -368.885 Base-Backbone interact. energy: -1.862 local terms energy: -372.308410 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -79.076 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -110.300 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1234.670532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.670532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.070532 (E_RNA) where: Base-Base interactions energy: -772.839 where: short stacking energy: -313.033 Base-Backbone interact. energy: -1.795 local terms energy: -348.436631 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -69.475 flat angles C4'-P-C4' energy: -83.825 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -91.161 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1147.083189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.083189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.883189 (E_RNA) where: Base-Base interactions energy: -709.920 where: short stacking energy: -294.156 Base-Backbone interact. energy: 0.797 local terms energy: -313.760854 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -71.849 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: 462 Temperature: 1.200000 Total energy: -975.669425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.669425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.669425 (E_RNA) where: Base-Base interactions energy: -569.515 where: short stacking energy: -244.968 Base-Backbone interact. energy: -0.863 local terms energy: -288.291495 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -787.696877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.696877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.096877 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -182.277 Base-Backbone interact. energy: -0.805 local terms energy: -277.999869 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -58.823 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -760.730174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.730174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.530174 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.448 local terms energy: -256.598509 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -36.981 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -716.904881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.904881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704881 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -161.409 Base-Backbone interact. energy: 3.709 local terms energy: -242.261392 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1435.951362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.951362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.951362 (E_RNA) where: Base-Base interactions energy: -927.067 where: short stacking energy: -389.161 Base-Backbone interact. energy: -1.151 local terms energy: -390.733145 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -114.291 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1384.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.175743 (E_RNA) where: Base-Base interactions energy: -856.113 where: short stacking energy: -357.833 Base-Backbone interact. energy: -1.040 local terms energy: -398.023081 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: -105.090 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1287.992033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.992033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.592033 (E_RNA) where: Base-Base interactions energy: -797.702 where: short stacking energy: -346.345 Base-Backbone interact. energy: 3.271 local terms energy: -380.160808 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -79.434 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -102.532 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: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1308.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.970608 (E_RNA) where: Base-Base interactions energy: -825.902 where: short stacking energy: -349.182 Base-Backbone interact. energy: -2.563 local terms energy: -354.506279 where: bonds (distance) C4'-P energy: -62.890 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -99.393 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1238.243414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.243414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.043414 (E_RNA) where: Base-Base interactions energy: -773.942 where: short stacking energy: -317.178 Base-Backbone interact. energy: 0.090 local terms energy: -349.191449 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -92.305 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1084.438476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.438476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.038476 (E_RNA) where: Base-Base interactions energy: -635.730 where: short stacking energy: -271.414 Base-Backbone interact. energy: -1.135 local terms energy: -325.173231 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -72.293 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -75.783 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -978.945869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.945869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.545869 (E_RNA) where: Base-Base interactions energy: -549.758 where: short stacking energy: -252.908 Base-Backbone interact. energy: -2.378 local terms energy: -304.410171 where: bonds (distance) C4'-P energy: -75.284 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -760.720884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.720884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.320884 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -186.802 Base-Backbone interact. energy: 1.282 local terms energy: -264.824048 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -67.611 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -751.718270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.718270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.518270 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -177.597 Base-Backbone interact. energy: 1.572 local terms energy: -271.757446 where: bonds (distance) C4'-P energy: -74.352 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -32.606 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -725.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.199322 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -168.594 Base-Backbone interact. energy: 1.607 local terms energy: -240.338788 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -22.866 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: 464 Temperature: 0.900000 Total energy: -1439.248222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.248222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.648222 (E_RNA) where: Base-Base interactions energy: -913.897 where: short stacking energy: -392.809 Base-Backbone interact. energy: -1.655 local terms energy: -403.096284 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -76.149 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -63.963 tors. eta vs tors. theta energy: -116.815 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: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1379.625642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.625642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.825642 (E_RNA) where: Base-Base interactions energy: -859.518 where: short stacking energy: -370.671 Base-Backbone interact. energy: -0.703 local terms energy: -391.604944 where: bonds (distance) C4'-P energy: -68.082 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -80.277 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1318.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.987938 (E_RNA) where: Base-Base interactions energy: -821.481 where: short stacking energy: -366.095 Base-Backbone interact. energy: -1.448 local terms energy: -380.058975 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -84.407 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -108.532 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1313.323384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.323384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.523384 (E_RNA) where: Base-Base interactions energy: -831.230 where: short stacking energy: -355.137 Base-Backbone interact. energy: 11.853 local terms energy: -366.146227 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -66.040 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -108.415 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1245.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.397292 (E_RNA) where: Base-Base interactions energy: -783.832 where: short stacking energy: -329.187 Base-Backbone interact. energy: 0.410 local terms energy: -348.975099 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -94.638 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1083.198234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.198234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.598234 (E_RNA) where: Base-Base interactions energy: -651.425 where: short stacking energy: -288.674 Base-Backbone interact. energy: -0.543 local terms energy: -310.630209 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -965.493376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.493376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.293376 (E_RNA) where: Base-Base interactions energy: -535.478 where: short stacking energy: -239.542 Base-Backbone interact. energy: -1.768 local terms energy: -304.047808 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -773.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.650649 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.180 local terms energy: -250.439264 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -33.816 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -753.321435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.321435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.121435 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -179.486 Base-Backbone interact. energy: 2.591 local terms energy: -241.656297 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -31.801 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -709.907024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507024 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.546 local terms energy: -225.197030 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1441.800187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.800187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.000187 (E_RNA) where: Base-Base interactions energy: -914.692 where: short stacking energy: -378.554 Base-Backbone interact. energy: -1.595 local terms energy: -406.713630 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -55.903 tors. eta vs tors. theta energy: -117.599 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1398.081170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.081170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.281170 (E_RNA) where: Base-Base interactions energy: -884.610 where: short stacking energy: -376.124 Base-Backbone interact. energy: 6.129 local terms energy: -391.800455 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -62.720 tors. eta vs tors. theta energy: -112.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1327.387846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.387846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.187846 (E_RNA) where: Base-Base interactions energy: -839.087 where: short stacking energy: -379.724 Base-Backbone interact. energy: -1.492 local terms energy: -371.608749 where: bonds (distance) C4'-P energy: -71.214 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -103.209 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: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1282.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.774310 (E_RNA) where: Base-Base interactions energy: -789.165 where: short stacking energy: -366.988 Base-Backbone interact. energy: 0.328 local terms energy: -381.938156 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -100.121 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1280.532782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.532782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.932782 (E_RNA) where: Base-Base interactions energy: -799.300 where: short stacking energy: -333.751 Base-Backbone interact. energy: -1.247 local terms energy: -350.386234 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -94.584 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1085.688118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.488118 (E_RNA) where: Base-Base interactions energy: -669.128 where: short stacking energy: -273.305 Base-Backbone interact. energy: 2.177 local terms energy: -303.536940 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -981.084841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.084841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.284841 (E_RNA) where: Base-Base interactions energy: -547.996 where: short stacking energy: -254.159 Base-Backbone interact. energy: -1.790 local terms energy: -303.498777 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -65.263 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -780.196241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.196241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.796241 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -196.581 Base-Backbone interact. energy: -0.601 local terms energy: -266.322096 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -743.317419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.317419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.117419 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -168.328 Base-Backbone interact. energy: 1.836 local terms energy: -250.955231 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -27.799 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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -768.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.429468 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.696 local terms energy: -241.621947 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -27.350 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: 466 Temperature: 0.900000 Total energy: -1460.407259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.407259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.007259 (E_RNA) where: Base-Base interactions energy: -925.567 where: short stacking energy: -391.258 Base-Backbone interact. energy: -0.623 local terms energy: -411.816915 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -73.476 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -117.247 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1388.556549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.556549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.756549 (E_RNA) where: Base-Base interactions energy: -868.399 where: short stacking energy: -361.426 Base-Backbone interact. energy: -1.060 local terms energy: -391.297560 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -84.885 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -107.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1326.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.378318 (E_RNA) where: Base-Base interactions energy: -836.800 where: short stacking energy: -356.184 Base-Backbone interact. energy: 2.004 local terms energy: -376.582465 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -76.185 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -108.500 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1273.224849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.224849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.224849 (E_RNA) where: Base-Base interactions energy: -799.261 where: short stacking energy: -354.750 Base-Backbone interact. energy: 1.005 local terms energy: -366.968555 where: bonds (distance) C4'-P energy: -70.081 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -103.355 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1277.134492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.134492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.134492 (E_RNA) where: Base-Base interactions energy: -784.607 where: short stacking energy: -341.602 Base-Backbone interact. energy: -1.775 local terms energy: -364.752006 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -104.727 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1120.343009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.343009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.743009 (E_RNA) where: Base-Base interactions energy: -656.081 where: short stacking energy: -279.384 Base-Backbone interact. energy: -0.692 local terms energy: -342.969983 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -965.354811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.354811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.554811 (E_RNA) where: Base-Base interactions energy: -557.097 where: short stacking energy: -245.859 Base-Backbone interact. energy: -3.056 local terms energy: -286.401792 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -54.148 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -768.452458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.452458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.852458 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.491 local terms energy: -253.640526 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -20.473 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: 466 Temperature: 1.300000 Total energy: -759.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.814925 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.913 local terms energy: -240.566223 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -44.083 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -741.894792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.894792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.294792 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.597 local terms energy: -248.046390 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -42.767 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: 467 Temperature: 0.900000 Total energy: -1428.966023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.966023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.566023 (E_RNA) where: Base-Base interactions energy: -889.550 where: short stacking energy: -378.555 Base-Backbone interact. energy: 0.248 local terms energy: -417.264199 where: bonds (distance) C4'-P energy: -86.428 bonds (distance) P-C4' energy: -83.679 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -111.047 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1399.986143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.986143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.186143 (E_RNA) where: Base-Base interactions energy: -869.050 where: short stacking energy: -354.014 Base-Backbone interact. energy: -2.336 local terms energy: -400.800356 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -109.173 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1337.785648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.785648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.585648 (E_RNA) where: Base-Base interactions energy: -833.158 where: short stacking energy: -362.479 Base-Backbone interact. energy: -1.188 local terms energy: -388.240009 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -108.288 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1286.113727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.113727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.313727 (E_RNA) where: Base-Base interactions energy: -799.635 where: short stacking energy: -330.980 Base-Backbone interact. energy: -0.296 local terms energy: -367.381838 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -97.519 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1251.463798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.463798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.063798 (E_RNA) where: Base-Base interactions energy: -780.668 where: short stacking energy: -323.008 Base-Backbone interact. energy: -2.622 local terms energy: -354.774084 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -92.278 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -999.811859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.811859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.211859 (E_RNA) where: Base-Base interactions energy: -589.336 where: short stacking energy: -255.692 Base-Backbone interact. energy: -0.128 local terms energy: -289.747508 where: bonds (distance) C4'-P energy: -71.677 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1115.032836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.032836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.432836 (E_RNA) where: Base-Base interactions energy: -685.951 where: short stacking energy: -297.252 Base-Backbone interact. energy: 0.629 local terms energy: -309.110919 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -759.839112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.839112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.639112 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -199.975 Base-Backbone interact. energy: -1.083 local terms energy: -230.070239 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -762.807675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.807675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.807675 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.973 local terms energy: -264.221627 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -39.495 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -711.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014642 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -186.424 Base-Backbone interact. energy: -1.548 local terms energy: -227.849158 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1419.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.380818 (E_RNA) where: Base-Base interactions energy: -888.117 where: short stacking energy: -381.217 Base-Backbone interact. energy: -0.972 local terms energy: -401.292262 where: bonds (distance) C4'-P energy: -80.689 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -81.708 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -114.292 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1449.204053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.004053 (E_RNA) where: Base-Base interactions energy: -918.359 where: short stacking energy: -392.061 Base-Backbone interact. energy: 3.240 local terms energy: -409.885637 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -81.449 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -118.749 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1344.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.059722 (E_RNA) where: Base-Base interactions energy: -844.989 where: short stacking energy: -354.716 Base-Backbone interact. energy: -2.900 local terms energy: -383.171133 where: bonds (distance) C4'-P energy: -66.377 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -110.464 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1332.552201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.552201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.952201 (E_RNA) where: Base-Base interactions energy: -823.442 where: short stacking energy: -370.576 Base-Backbone interact. energy: -2.850 local terms energy: -376.659838 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -106.744 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1222.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.696730 (E_RNA) where: Base-Base interactions energy: -763.277 where: short stacking energy: -318.535 Base-Backbone interact. energy: -1.576 local terms energy: -343.844374 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -88.275 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -980.109646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.109646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.109646 (E_RNA) where: Base-Base interactions energy: -556.314 where: short stacking energy: -256.474 Base-Backbone interact. energy: -1.265 local terms energy: -296.531423 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -57.322 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1067.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.388938 (E_RNA) where: Base-Base interactions energy: -655.724 where: short stacking energy: -287.936 Base-Backbone interact. energy: -0.326 local terms energy: -289.339020 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -754.154454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.154454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.954454 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -171.314 Base-Backbone interact. energy: -1.095 local terms energy: -239.832583 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -755.846572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.846572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.446572 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -191.599 Base-Backbone interact. energy: 1.814 local terms energy: -234.906876 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -25.110 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -732.764059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.764059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.164059 (E_RNA) where: Base-Base interactions energy: -373.757 where: short stacking energy: -180.865 Base-Backbone interact. energy: 0.536 local terms energy: -247.943241 where: bonds (distance) C4'-P energy: -54.764 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1420.816379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.816379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.216379 (E_RNA) where: Base-Base interactions energy: -898.216 where: short stacking energy: -381.266 Base-Backbone interact. energy: -1.653 local terms energy: -391.347049 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -111.948 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1429.021118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.821118 (E_RNA) where: Base-Base interactions energy: -922.611 where: short stacking energy: -379.204 Base-Backbone interact. energy: -2.019 local terms energy: -380.190677 where: bonds (distance) C4'-P energy: -75.336 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -111.039 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1365.442254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.442254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.242254 (E_RNA) where: Base-Base interactions energy: -863.150 where: short stacking energy: -383.077 Base-Backbone interact. energy: 2.033 local terms energy: -389.124763 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -75.337 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -107.216 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1326.014459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.014459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.214459 (E_RNA) where: Base-Base interactions energy: -821.494 where: short stacking energy: -354.074 Base-Backbone interact. energy: -2.003 local terms energy: -374.717528 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -105.438 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1235.767971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.767971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.367971 (E_RNA) where: Base-Base interactions energy: -769.682 where: short stacking energy: -327.015 Base-Backbone interact. energy: 0.204 local terms energy: -352.889562 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -98.794 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1118.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.948080 (E_RNA) where: Base-Base interactions energy: -685.152 where: short stacking energy: -299.072 Base-Backbone interact. energy: -0.117 local terms energy: -310.679553 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -87.732 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -974.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.415177 (E_RNA) where: Base-Base interactions energy: -555.649 where: short stacking energy: -256.041 Base-Backbone interact. energy: -1.591 local terms energy: -293.174849 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -777.970091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.970091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.570091 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -179.101 Base-Backbone interact. energy: 0.148 local terms energy: -267.888463 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -760.250671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.250671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.050671 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -177.433 Base-Backbone interact. energy: -1.510 local terms energy: -260.902998 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -30.072 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: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -744.753433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.753433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.153433 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -196.676 Base-Backbone interact. energy: 2.660 local terms energy: -240.663441 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -68.950 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1432.278106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.278106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.078106 (E_RNA) where: Base-Base interactions energy: -914.093 where: short stacking energy: -381.926 Base-Backbone interact. energy: -1.784 local terms energy: -392.200306 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -112.365 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1432.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.233699 (E_RNA) where: Base-Base interactions energy: -917.227 where: short stacking energy: -384.407 Base-Backbone interact. energy: -1.408 local terms energy: -391.598928 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -70.635 flat angles C4'-P-C4' energy: -85.350 flat angles P-C4'-P energy: -58.837 tors. eta vs tors. theta energy: -113.010 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1345.137943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.137943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.337943 (E_RNA) where: Base-Base interactions energy: -861.558 where: short stacking energy: -374.390 Base-Backbone interact. energy: -0.578 local terms energy: -355.202222 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -77.672 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -102.889 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1322.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.639001 (E_RNA) where: Base-Base interactions energy: -829.983 where: short stacking energy: -362.113 Base-Backbone interact. energy: -1.418 local terms energy: -379.238044 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -114.553 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1208.617043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.617043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.417043 (E_RNA) where: Base-Base interactions energy: -753.597 where: short stacking energy: -295.715 Base-Backbone interact. energy: -0.557 local terms energy: -339.262551 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -87.636 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1114.998827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.998827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.998827 (E_RNA) where: Base-Base interactions energy: -687.329 where: short stacking energy: -289.620 Base-Backbone interact. energy: -0.631 local terms energy: -301.038745 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -80.493 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: 470 Temperature: 1.200000 Total energy: -960.008811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.008811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.208811 (E_RNA) where: Base-Base interactions energy: -556.050 where: short stacking energy: -240.818 Base-Backbone interact. energy: -0.456 local terms energy: -275.702959 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -57.339 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: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -774.233611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.233611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.833611 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -187.070 Base-Backbone interact. energy: -2.351 local terms energy: -247.232622 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -735.428535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.428535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.628535 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -174.179 Base-Backbone interact. energy: 6.273 local terms energy: -259.942965 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -722.649669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.649669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449669 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.675 local terms energy: -233.208655 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -21.591 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1445.591538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.591538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.391538 (E_RNA) where: Base-Base interactions energy: -910.617 where: short stacking energy: -382.446 Base-Backbone interact. energy: -1.137 local terms energy: -409.637543 where: bonds (distance) C4'-P energy: -74.522 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -86.277 flat angles P-C4'-P energy: -67.386 tors. eta vs tors. theta energy: -115.460 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1434.607909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.607909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.407909 (E_RNA) where: Base-Base interactions energy: -904.908 where: short stacking energy: -394.234 Base-Backbone interact. energy: -0.639 local terms energy: -404.860508 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -115.602 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1351.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.269965 (E_RNA) where: Base-Base interactions energy: -842.104 where: short stacking energy: -378.055 Base-Backbone interact. energy: -1.386 local terms energy: -381.780344 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -74.546 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1324.927817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.927817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.727817 (E_RNA) where: Base-Base interactions energy: -840.545 where: short stacking energy: -365.203 Base-Backbone interact. energy: -2.982 local terms energy: -366.201321 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -82.007 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -107.807 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1226.126282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.126282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.726282 (E_RNA) where: Base-Base interactions energy: -762.452 where: short stacking energy: -321.774 Base-Backbone interact. energy: -2.407 local terms energy: -347.867875 where: bonds (distance) C4'-P energy: -66.982 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -99.368 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1135.165769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.165769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.565769 (E_RNA) where: Base-Base interactions energy: -696.341 where: short stacking energy: -294.416 Base-Backbone interact. energy: -1.561 local terms energy: -316.664178 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -68.142 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -972.964213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.964213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.964213 (E_RNA) where: Base-Base interactions energy: -547.415 where: short stacking energy: -236.887 Base-Backbone interact. energy: -0.851 local terms energy: -298.698077 where: bonds (distance) C4'-P energy: -72.212 bonds (distance) P-C4' energy: -75.113 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -807.878610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.878610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.478610 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -194.109 Base-Backbone interact. energy: -1.338 local terms energy: -274.513920 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -778.622086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.622086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.622086 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -197.932 Base-Backbone interact. energy: 0.932 local terms energy: -272.644427 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -46.680 tors. eta vs tors. theta energy: -38.073 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -723.871315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.871315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071315 (E_RNA) where: Base-Base interactions energy: -352.634 where: short stacking energy: -164.378 Base-Backbone interact. energy: -1.694 local terms energy: -259.742838 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1423.482551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.482551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.282551 (E_RNA) where: Base-Base interactions energy: -917.136 where: short stacking energy: -389.506 Base-Backbone interact. energy: -1.788 local terms energy: -380.358120 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -54.186 tors. eta vs tors. theta energy: -114.601 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1403.250388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.250388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.250388 (E_RNA) where: Base-Base interactions energy: -882.742 where: short stacking energy: -367.264 Base-Backbone interact. energy: -1.224 local terms energy: -393.284648 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -89.620 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -107.395 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1325.765289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.765289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.365289 (E_RNA) where: Base-Base interactions energy: -846.922 where: short stacking energy: -376.244 Base-Backbone interact. energy: 3.270 local terms energy: -359.712971 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -109.854 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: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1333.603538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.603538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.803538 (E_RNA) where: Base-Base interactions energy: -833.563 where: short stacking energy: -353.622 Base-Backbone interact. energy: -3.745 local terms energy: -386.495074 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -77.927 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -109.674 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1238.615920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.615920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.415920 (E_RNA) where: Base-Base interactions energy: -771.505 where: short stacking energy: -302.669 Base-Backbone interact. energy: -1.504 local terms energy: -350.406629 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -93.516 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1177.148326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.148326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.748326 (E_RNA) where: Base-Base interactions energy: -715.161 where: short stacking energy: -306.476 Base-Backbone interact. energy: -0.413 local terms energy: -339.173756 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -89.597 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -957.821104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.821104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.821104 (E_RNA) where: Base-Base interactions energy: -550.725 where: short stacking energy: -238.046 Base-Backbone interact. energy: 1.613 local terms energy: -282.708469 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -55.509 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -809.030012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.030012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.430012 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -208.789 Base-Backbone interact. energy: -1.440 local terms energy: -252.014064 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -42.395 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: 472 Temperature: 1.300000 Total energy: -742.304877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.304877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304877 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -172.079 Base-Backbone interact. energy: 2.519 local terms energy: -250.567241 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -28.747 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -698.978338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.978338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578338 (E_RNA) where: Base-Base interactions energy: -350.181 where: short stacking energy: -156.021 Base-Backbone interact. energy: -1.076 local terms energy: -234.321472 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1426.212082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.212082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.412082 (E_RNA) where: Base-Base interactions energy: -901.495 where: short stacking energy: -370.583 Base-Backbone interact. energy: -0.862 local terms energy: -396.055908 where: bonds (distance) C4'-P energy: -78.162 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -58.732 tors. eta vs tors. theta energy: -112.765 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1417.472563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.472563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.472563 (E_RNA) where: Base-Base interactions energy: -904.783 where: short stacking energy: -377.557 Base-Backbone interact. energy: -1.458 local terms energy: -394.230829 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -112.377 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1333.172168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.172168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.372168 (E_RNA) where: Base-Base interactions energy: -826.481 where: short stacking energy: -346.589 Base-Backbone interact. energy: -0.855 local terms energy: -378.036137 where: bonds (distance) C4'-P energy: -73.484 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -85.912 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -100.477 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1305.964963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.964963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.564963 (E_RNA) where: Base-Base interactions energy: -800.934 where: short stacking energy: -351.946 Base-Backbone interact. energy: -0.926 local terms energy: -390.704876 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -85.890 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -111.125 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1236.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.950306 (E_RNA) where: Base-Base interactions energy: -768.764 where: short stacking energy: -324.009 Base-Backbone interact. energy: -0.748 local terms energy: -351.438359 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -104.001 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1158.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.851238 (E_RNA) where: Base-Base interactions energy: -729.628 where: short stacking energy: -310.435 Base-Backbone interact. energy: 0.225 local terms energy: -299.448575 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -82.105 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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -937.743031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.743031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.743031 (E_RNA) where: Base-Base interactions energy: -521.089 where: short stacking energy: -245.415 Base-Backbone interact. energy: 0.136 local terms energy: -290.790039 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -853.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.553650 (E_RNA) where: Base-Base interactions energy: -476.642 where: short stacking energy: -201.739 Base-Backbone interact. energy: 2.602 local terms energy: -267.512926 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -36.604 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: 473 Temperature: 1.300000 Total energy: -751.780453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.780453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.580453 (E_RNA) where: Base-Base interactions energy: -394.208 where: short stacking energy: -195.501 Base-Backbone interact. energy: -1.888 local terms energy: -240.484494 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -28.709 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -736.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.620898 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -164.670 Base-Backbone interact. energy: 1.838 local terms energy: -259.214377 where: bonds (distance) C4'-P energy: -56.934 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1435.435943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.435943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.835943 (E_RNA) where: Base-Base interactions energy: -918.729 where: short stacking energy: -389.360 Base-Backbone interact. energy: -0.627 local terms energy: -386.480240 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -71.633 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -114.990 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1405.809852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.609852 (E_RNA) where: Base-Base interactions energy: -885.748 where: short stacking energy: -373.722 Base-Backbone interact. energy: 0.374 local terms energy: -396.235564 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -87.486 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -109.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1330.324534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.324534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.324534 (E_RNA) where: Base-Base interactions energy: -826.020 where: short stacking energy: -369.722 Base-Backbone interact. energy: 0.132 local terms energy: -378.436919 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -85.618 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -107.613 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: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1363.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.237729 (E_RNA) where: Base-Base interactions energy: -840.038 where: short stacking energy: -374.773 Base-Backbone interact. energy: -0.440 local terms energy: -407.760558 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -80.942 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -121.504 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1216.846400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.846400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.446400 (E_RNA) where: Base-Base interactions energy: -734.539 where: short stacking energy: -322.756 Base-Backbone interact. energy: 0.975 local terms energy: -369.882702 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -81.305 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -98.966 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1121.734350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.734350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.134350 (E_RNA) where: Base-Base interactions energy: -679.621 where: short stacking energy: -289.062 Base-Backbone interact. energy: -0.535 local terms energy: -311.978194 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -71.986 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: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -953.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.057161 (E_RNA) where: Base-Base interactions energy: -538.426 where: short stacking energy: -242.496 Base-Backbone interact. energy: -1.577 local terms energy: -287.053880 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -848.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.741680 (E_RNA) where: Base-Base interactions energy: -463.821 where: short stacking energy: -212.696 Base-Backbone interact. energy: -0.962 local terms energy: -269.958653 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -761.337676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.537676 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -180.970 Base-Backbone interact. energy: 0.636 local terms energy: -251.196396 where: bonds (distance) C4'-P energy: -53.973 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -744.274231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.274231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474231 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -192.383 Base-Backbone interact. energy: -1.678 local terms energy: -216.075358 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1432.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.983631 (E_RNA) where: Base-Base interactions energy: -897.706 where: short stacking energy: -369.717 Base-Backbone interact. energy: -2.680 local terms energy: -402.597679 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -110.166 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: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1415.085137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.085137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.485137 (E_RNA) where: Base-Base interactions energy: -895.146 where: short stacking energy: -391.679 Base-Backbone interact. energy: -0.819 local terms energy: -398.519873 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -114.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1342.300976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.300976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.500976 (E_RNA) where: Base-Base interactions energy: -825.175 where: short stacking energy: -357.197 Base-Backbone interact. energy: -1.148 local terms energy: -388.177253 where: bonds (distance) C4'-P energy: -73.734 bonds (distance) P-C4' energy: -79.206 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -102.187 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1322.687334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.487334 (E_RNA) where: Base-Base interactions energy: -831.985 where: short stacking energy: -355.176 Base-Backbone interact. energy: -0.058 local terms energy: -375.444667 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -108.887 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1225.909677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.909677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.109677 (E_RNA) where: Base-Base interactions energy: -780.618 where: short stacking energy: -323.503 Base-Backbone interact. energy: -0.726 local terms energy: -334.765977 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -87.793 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1137.830969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.830969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.830969 (E_RNA) where: Base-Base interactions energy: -685.548 where: short stacking energy: -295.384 Base-Backbone interact. energy: 1.498 local terms energy: -327.780370 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -80.668 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: 475 Temperature: 1.200000 Total energy: -945.630965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.630965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.430965 (E_RNA) where: Base-Base interactions energy: -524.626 where: short stacking energy: -251.086 Base-Backbone interact. energy: -2.126 local terms energy: -294.679579 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -842.302093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.302093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.702093 (E_RNA) where: Base-Base interactions energy: -474.485 where: short stacking energy: -219.133 Base-Backbone interact. energy: 1.273 local terms energy: -257.490779 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -47.855 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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -746.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.020316 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -194.729 Base-Backbone interact. energy: 0.709 local terms energy: -237.666587 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -732.565777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.565777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.965777 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -164.250 Base-Backbone interact. energy: -1.678 local terms energy: -242.432455 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -27.520 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: 476 Temperature: 0.900000 Total energy: -1450.624509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.624509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.624509 (E_RNA) where: Base-Base interactions energy: -931.767 where: short stacking energy: -374.792 Base-Backbone interact. energy: -1.624 local terms energy: -391.232884 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -116.086 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1388.765993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.765993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.165993 (E_RNA) where: Base-Base interactions energy: -856.079 where: short stacking energy: -357.572 Base-Backbone interact. energy: -2.079 local terms energy: -401.007531 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -81.889 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -110.557 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1349.147543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.147543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.747543 (E_RNA) where: Base-Base interactions energy: -835.856 where: short stacking energy: -366.587 Base-Backbone interact. energy: -0.893 local terms energy: -398.998867 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -62.247 tors. eta vs tors. theta energy: -112.342 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1275.922213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.922213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.322213 (E_RNA) where: Base-Base interactions energy: -789.621 where: short stacking energy: -327.395 Base-Backbone interact. energy: -1.175 local terms energy: -364.525842 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -101.584 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1231.932121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.932121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.732121 (E_RNA) where: Base-Base interactions energy: -779.236 where: short stacking energy: -315.510 Base-Backbone interact. energy: -1.116 local terms energy: -336.379349 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -87.468 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1128.204220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.204220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.604220 (E_RNA) where: Base-Base interactions energy: -704.997 where: short stacking energy: -315.191 Base-Backbone interact. energy: -0.182 local terms energy: -302.424591 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -972.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.888606 (E_RNA) where: Base-Base interactions energy: -547.994 where: short stacking energy: -249.007 Base-Backbone interact. energy: -2.043 local terms energy: -294.852373 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -67.000 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -849.230149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.230149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.430149 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -220.730 Base-Backbone interact. energy: 0.055 local terms energy: -254.433943 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -770.208127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.208127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.608127 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -187.333 Base-Backbone interact. energy: -1.191 local terms energy: -260.365388 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -34.685 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -724.482708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.482708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.882708 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -183.910 Base-Backbone interact. energy: -0.147 local terms energy: -234.779649 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -25.347 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: 477 Temperature: 0.900000 Total energy: -1436.716295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.716295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.716295 (E_RNA) where: Base-Base interactions energy: -905.353 where: short stacking energy: -382.412 Base-Backbone interact. energy: -2.920 local terms energy: -402.443966 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -86.655 flat angles P-C4'-P energy: -56.917 tors. eta vs tors. theta energy: -112.607 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1382.668573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.668573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.068573 (E_RNA) where: Base-Base interactions energy: -865.048 where: short stacking energy: -369.090 Base-Backbone interact. energy: -1.400 local terms energy: -386.620592 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -75.538 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -107.016 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1369.647982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.647982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.847982 (E_RNA) where: Base-Base interactions energy: -860.893 where: short stacking energy: -387.838 Base-Backbone interact. energy: -0.784 local terms energy: -398.170946 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -75.611 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -119.071 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: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1258.362949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.362949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.162949 (E_RNA) where: Base-Base interactions energy: -781.791 where: short stacking energy: -309.722 Base-Backbone interact. energy: 0.204 local terms energy: -361.576350 where: bonds (distance) C4'-P energy: -74.083 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -96.117 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1264.712380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.712380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.712380 (E_RNA) where: Base-Base interactions energy: -783.339 where: short stacking energy: -342.087 Base-Backbone interact. energy: -1.527 local terms energy: -353.845506 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -97.233 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1153.238707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.238707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.638707 (E_RNA) where: Base-Base interactions energy: -707.704 where: short stacking energy: -291.224 Base-Backbone interact. energy: -2.233 local terms energy: -322.701059 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -957.715246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.715246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.715246 (E_RNA) where: Base-Base interactions energy: -560.996 where: short stacking energy: -263.575 Base-Backbone interact. energy: -0.189 local terms energy: -270.530393 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -856.030457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.030457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.630457 (E_RNA) where: Base-Base interactions energy: -457.928 where: short stacking energy: -220.539 Base-Backbone interact. energy: -0.605 local terms energy: -284.097630 where: bonds (distance) C4'-P energy: -74.428 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -787.513433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.513433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.313433 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -195.497 Base-Backbone interact. energy: 0.727 local terms energy: -265.960061 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -41.509 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -718.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988365 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.548 local terms energy: -240.966362 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1448.217570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.217570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.817570 (E_RNA) where: Base-Base interactions energy: -927.434 where: short stacking energy: -385.875 Base-Backbone interact. energy: -1.335 local terms energy: -397.048796 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -84.685 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -110.540 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1380.347786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.347786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.547786 (E_RNA) where: Base-Base interactions energy: -861.646 where: short stacking energy: -365.749 Base-Backbone interact. energy: -1.715 local terms energy: -389.187064 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -88.442 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -110.752 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1369.902376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.902376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.702376 (E_RNA) where: Base-Base interactions energy: -864.416 where: short stacking energy: -386.043 Base-Backbone interact. energy: -1.332 local terms energy: -388.954066 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -83.333 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -124.041 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1264.331148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.331148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.131148 (E_RNA) where: Base-Base interactions energy: -779.664 where: short stacking energy: -340.111 Base-Backbone interact. energy: -0.926 local terms energy: -368.541627 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -54.043 tors. eta vs tors. theta energy: -97.020 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1193.018367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.018367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.618367 (E_RNA) where: Base-Base interactions energy: -736.893 where: short stacking energy: -315.933 Base-Backbone interact. energy: -0.044 local terms energy: -333.681317 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -73.693 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -89.315 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1163.547944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.547944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.747944 (E_RNA) where: Base-Base interactions energy: -707.260 where: short stacking energy: -299.185 Base-Backbone interact. energy: -1.120 local terms energy: -327.367966 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -78.059 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: 478 Temperature: 1.200000 Total energy: -971.147786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.147786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.347786 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -240.860 Base-Backbone interact. energy: -0.630 local terms energy: -299.610926 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -855.399596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.399596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.199596 (E_RNA) where: Base-Base interactions energy: -483.399 where: short stacking energy: -235.976 Base-Backbone interact. energy: 0.418 local terms energy: -257.217938 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -752.907405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.707405 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.992 local terms energy: -258.609529 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -60.547 flat angles C4'-P-C4' energy: -73.375 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -27.391 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -731.272223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.272223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.872223 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.722 local terms energy: -225.101100 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1436.426521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.426521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.826521 (E_RNA) where: Base-Base interactions energy: -915.962 where: short stacking energy: -400.340 Base-Backbone interact. energy: -2.539 local terms energy: -397.325617 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -60.952 tors. eta vs tors. theta energy: -106.235 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1389.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.100856 (E_RNA) where: Base-Base interactions energy: -872.900 where: short stacking energy: -341.230 Base-Backbone interact. energy: -1.206 local terms energy: -387.994764 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -82.440 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -98.176 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1350.408748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.408748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.208748 (E_RNA) where: Base-Base interactions energy: -844.432 where: short stacking energy: -362.930 Base-Backbone interact. energy: -0.623 local terms energy: -390.154197 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -91.303 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -107.392 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1258.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.825543 (E_RNA) where: Base-Base interactions energy: -765.717 where: short stacking energy: -320.829 Base-Backbone interact. energy: -2.329 local terms energy: -378.779360 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -99.962 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1186.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.654444 (E_RNA) where: Base-Base interactions energy: -721.321 where: short stacking energy: -304.221 Base-Backbone interact. energy: 2.383 local terms energy: -339.715764 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1169.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.926100 (E_RNA) where: Base-Base interactions energy: -732.793 where: short stacking energy: -297.348 Base-Backbone interact. energy: -3.665 local terms energy: -307.467786 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -75.884 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: 479 Temperature: 1.200000 Total energy: -950.341008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.341008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.341008 (E_RNA) where: Base-Base interactions energy: -521.679 where: short stacking energy: -234.317 Base-Backbone interact. energy: 0.201 local terms energy: -302.862749 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -80.084 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -859.283953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.283953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.083953 (E_RNA) where: Base-Base interactions energy: -457.684 where: short stacking energy: -222.317 Base-Backbone interact. energy: -0.721 local terms energy: -285.679080 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -763.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.598855 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -193.815 Base-Backbone interact. energy: -0.844 local terms energy: -252.401115 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -34.261 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -746.419851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.419851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.619851 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -185.421 Base-Backbone interact. energy: 4.486 local terms energy: -261.666139 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1437.006067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.006067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.606067 (E_RNA) where: Base-Base interactions energy: -906.476 where: short stacking energy: -373.968 Base-Backbone interact. energy: -2.119 local terms energy: -406.011002 where: bonds (distance) C4'-P energy: -74.705 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -112.544 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1398.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.472583 (E_RNA) where: Base-Base interactions energy: -886.618 where: short stacking energy: -378.739 Base-Backbone interact. energy: -1.229 local terms energy: -380.625666 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -106.832 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1342.821184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.621184 (E_RNA) where: Base-Base interactions energy: -845.972 where: short stacking energy: -370.086 Base-Backbone interact. energy: -1.831 local terms energy: -379.818186 where: bonds (distance) C4'-P energy: -71.569 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -110.652 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1274.672309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.672309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.272309 (E_RNA) where: Base-Base interactions energy: -797.735 where: short stacking energy: -335.447 Base-Backbone interact. energy: -1.404 local terms energy: -362.132833 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -99.845 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1188.444338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.444338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.444338 (E_RNA) where: Base-Base interactions energy: -717.219 where: short stacking energy: -303.088 Base-Backbone interact. energy: -0.902 local terms energy: -344.322403 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -82.582 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -86.260 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1118.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.402721 (E_RNA) where: Base-Base interactions energy: -668.200 where: short stacking energy: -289.526 Base-Backbone interact. energy: 2.614 local terms energy: -324.816744 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -76.057 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -73.853 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: 480 Temperature: 1.200000 Total energy: -963.762951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.762951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.962951 (E_RNA) where: Base-Base interactions energy: -568.662 where: short stacking energy: -268.173 Base-Backbone interact. energy: -0.727 local terms energy: -266.574226 where: bonds (distance) C4'-P energy: -66.637 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -863.160594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.160594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.560594 (E_RNA) where: Base-Base interactions energy: -495.516 where: short stacking energy: -229.485 Base-Backbone interact. energy: 1.147 local terms energy: -257.192329 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -51.958 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: 480 Temperature: 1.300000 Total energy: -749.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.609727 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -183.666 Base-Backbone interact. energy: 3.674 local terms energy: -250.011510 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -35.799 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -712.767380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.767380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967380 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -184.983 Base-Backbone interact. energy: -2.766 local terms energy: -225.362759 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1438.540065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.540065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.340065 (E_RNA) where: Base-Base interactions energy: -913.847 where: short stacking energy: -379.168 Base-Backbone interact. energy: -0.626 local terms energy: -399.866149 where: bonds (distance) C4'-P energy: -70.127 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -81.069 flat angles P-C4'-P energy: -61.117 tors. eta vs tors. theta energy: -112.870 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1381.125388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.125388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.325388 (E_RNA) where: Base-Base interactions energy: -864.026 where: short stacking energy: -374.714 Base-Backbone interact. energy: 2.767 local terms energy: -392.066365 where: bonds (distance) C4'-P energy: -77.616 bonds (distance) P-C4' energy: -72.696 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -103.333 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1316.857571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.857571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.457571 (E_RNA) where: Base-Base interactions energy: -827.240 where: short stacking energy: -364.604 Base-Backbone interact. energy: -0.942 local terms energy: -375.275827 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -107.931 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1214.253259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.253259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.853259 (E_RNA) where: Base-Base interactions energy: -724.273 where: short stacking energy: -302.051 Base-Backbone interact. energy: -0.359 local terms energy: -367.221299 where: bonds (distance) C4'-P energy: -70.919 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -85.174 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1239.806522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.806522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.606522 (E_RNA) where: Base-Base interactions energy: -763.711 where: short stacking energy: -328.767 Base-Backbone interact. energy: 0.129 local terms energy: -361.024130 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -78.851 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -89.862 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1126.181381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.581381 (E_RNA) where: Base-Base interactions energy: -691.802 where: short stacking energy: -311.421 Base-Backbone interact. energy: -0.551 local terms energy: -313.228020 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -81.065 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -962.233680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.233680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.633680 (E_RNA) where: Base-Base interactions energy: -545.477 where: short stacking energy: -235.311 Base-Backbone interact. energy: -0.047 local terms energy: -287.109828 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -863.851368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.651368 (E_RNA) where: Base-Base interactions energy: -480.267 where: short stacking energy: -205.750 Base-Backbone interact. energy: 2.718 local terms energy: -271.102421 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -751.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.449513 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -210.160 Base-Backbone interact. energy: 1.488 local terms energy: -227.838519 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -35.394 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -707.111496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.111496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511496 (E_RNA) where: Base-Base interactions energy: -353.734 where: short stacking energy: -169.894 Base-Backbone interact. energy: 1.514 local terms energy: -243.291088 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -25.172 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: 482 Temperature: 0.900000 Total energy: -1438.681490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.681490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.281490 (E_RNA) where: Base-Base interactions energy: -902.934 where: short stacking energy: -382.123 Base-Backbone interact. energy: -2.863 local terms energy: -410.484744 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -80.425 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -114.626 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1396.944718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.944718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.344718 (E_RNA) where: Base-Base interactions energy: -875.629 where: short stacking energy: -364.896 Base-Backbone interact. energy: -1.628 local terms energy: -390.088394 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -83.255 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -114.429 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1349.460860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.460860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.060860 (E_RNA) where: Base-Base interactions energy: -835.038 where: short stacking energy: -354.837 Base-Backbone interact. energy: -1.186 local terms energy: -399.836721 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -114.770 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1275.475399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.475399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.875399 (E_RNA) where: Base-Base interactions energy: -778.988 where: short stacking energy: -343.945 Base-Backbone interact. energy: 0.166 local terms energy: -367.052861 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -98.129 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1192.146401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.946401 (E_RNA) where: Base-Base interactions energy: -732.615 where: short stacking energy: -313.691 Base-Backbone interact. energy: 0.970 local terms energy: -345.301861 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -69.107 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -53.604 tors. eta vs tors. theta energy: -82.656 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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1110.115587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.115587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.715587 (E_RNA) where: Base-Base interactions energy: -674.131 where: short stacking energy: -280.599 Base-Backbone interact. energy: -1.370 local terms energy: -312.215071 where: bonds (distance) C4'-P energy: -68.979 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -83.222 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -958.949308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.749308 (E_RNA) where: Base-Base interactions energy: -527.160 where: short stacking energy: -242.829 Base-Backbone interact. energy: -0.052 local terms energy: -307.537249 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -76.096 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -844.500379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.300379 (E_RNA) where: Base-Base interactions energy: -466.654 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.970 local terms energy: -261.675645 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -60.856 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -753.643306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.643306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.043306 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -181.793 Base-Backbone interact. energy: -0.749 local terms energy: -263.683535 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -33.462 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -721.521419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721419 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -194.760 Base-Backbone interact. energy: 0.111 local terms energy: -223.090080 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1450.285994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.085994 (E_RNA) where: Base-Base interactions energy: -922.698 where: short stacking energy: -393.957 Base-Backbone interact. energy: -1.837 local terms energy: -401.550840 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -80.492 flat angles C4'-P-C4' energy: -85.059 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -107.693 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1381.766153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.766153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.566153 (E_RNA) where: Base-Base interactions energy: -879.726 where: short stacking energy: -394.841 Base-Backbone interact. energy: -1.215 local terms energy: -385.625135 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -71.251 flat angles C4'-P-C4' energy: -81.942 flat angles P-C4'-P energy: -55.393 tors. eta vs tors. theta energy: -117.853 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1373.495660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.495660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.695660 (E_RNA) where: Base-Base interactions energy: -874.907 where: short stacking energy: -381.661 Base-Backbone interact. energy: 2.623 local terms energy: -373.411726 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -114.403 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: 483 Temperature: 1.050000 Total energy: -1266.650981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.650981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.050981 (E_RNA) where: Base-Base interactions energy: -791.271 where: short stacking energy: -330.739 Base-Backbone interact. energy: -1.165 local terms energy: -344.615372 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -106.933 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1196.284839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.284839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.884839 (E_RNA) where: Base-Base interactions energy: -749.171 where: short stacking energy: -311.234 Base-Backbone interact. energy: -2.471 local terms energy: -331.243383 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -87.674 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1103.695089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.695089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.495089 (E_RNA) where: Base-Base interactions energy: -678.292 where: short stacking energy: -285.317 Base-Backbone interact. energy: 7.917 local terms energy: -309.119349 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -81.262 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: 483 Temperature: 1.200000 Total energy: -968.445198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.445198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.445198 (E_RNA) where: Base-Base interactions energy: -539.442 where: short stacking energy: -256.513 Base-Backbone interact. energy: 0.483 local terms energy: -303.486335 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -60.723 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -795.986003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.186003 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -199.875 Base-Backbone interact. energy: -0.694 local terms energy: -259.918758 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -50.345 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -785.670738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.670738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.670738 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -194.005 Base-Backbone interact. energy: 0.329 local terms energy: -239.178482 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -28.565 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -721.504831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.504831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304831 (E_RNA) where: Base-Base interactions energy: -368.340 where: short stacking energy: -167.353 Base-Backbone interact. energy: -1.750 local terms energy: -236.215398 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1437.381116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.381116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.581116 (E_RNA) where: Base-Base interactions energy: -910.513 where: short stacking energy: -397.875 Base-Backbone interact. energy: -0.849 local terms energy: -407.219609 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -90.456 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -116.119 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1382.415844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.415844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.215844 (E_RNA) where: Base-Base interactions energy: -867.597 where: short stacking energy: -381.199 Base-Backbone interact. energy: -1.757 local terms energy: -397.862473 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -75.029 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -118.675 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1362.661791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.661791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.661791 (E_RNA) where: Base-Base interactions energy: -873.442 where: short stacking energy: -366.130 Base-Backbone interact. energy: -1.556 local terms energy: -361.663859 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -101.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1250.995901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.995901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.195901 (E_RNA) where: Base-Base interactions energy: -766.280 where: short stacking energy: -332.677 Base-Backbone interact. energy: -1.021 local terms energy: -355.894152 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -105.982 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1242.974696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.974696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.774696 (E_RNA) where: Base-Base interactions energy: -785.493 where: short stacking energy: -326.856 Base-Backbone interact. energy: 1.541 local terms energy: -343.822524 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -91.891 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1103.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.058110 (E_RNA) where: Base-Base interactions energy: -643.397 where: short stacking energy: -291.972 Base-Backbone interact. energy: -0.990 local terms energy: -334.670475 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -969.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.080832 (E_RNA) where: Base-Base interactions energy: -554.369 where: short stacking energy: -245.512 Base-Backbone interact. energy: -1.133 local terms energy: -289.579024 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -74.050 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -799.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.006080 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -176.339 Base-Backbone interact. energy: -2.074 local terms energy: -267.185423 where: bonds (distance) C4'-P energy: -69.316 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -823.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.150064 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -206.404 Base-Backbone interact. energy: 0.307 local terms energy: -265.696223 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -37.429 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -742.671424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.671424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.071424 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -166.557 Base-Backbone interact. energy: -1.337 local terms energy: -261.830322 where: bonds (distance) C4'-P energy: -62.862 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -66.810 flat angles P-C4'-P energy: -44.938 tors. eta vs tors. theta energy: -23.107 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: 485 Temperature: 0.900000 Total energy: -1444.483813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.483813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.083813 (E_RNA) where: Base-Base interactions energy: -924.726 where: short stacking energy: -385.774 Base-Backbone interact. energy: 0.842 local terms energy: -398.200067 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -63.816 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -109.737 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1387.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.416723 (E_RNA) where: Base-Base interactions energy: -864.940 where: short stacking energy: -370.770 Base-Backbone interact. energy: -1.405 local terms energy: -408.072064 where: bonds (distance) C4'-P energy: -74.056 bonds (distance) P-C4' energy: -82.601 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -115.080 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1394.739653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.739653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.139653 (E_RNA) where: Base-Base interactions energy: -877.235 where: short stacking energy: -380.805 Base-Backbone interact. energy: -1.719 local terms energy: -386.185295 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -80.402 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1258.913407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.913407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.713407 (E_RNA) where: Base-Base interactions energy: -792.930 where: short stacking energy: -317.959 Base-Backbone interact. energy: -2.624 local terms energy: -348.158528 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -69.345 flat angles C4'-P-C4' energy: -76.077 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -91.524 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1224.567099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.567099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.767099 (E_RNA) where: Base-Base interactions energy: -753.726 where: short stacking energy: -315.970 Base-Backbone interact. energy: -2.929 local terms energy: -340.112156 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -68.320 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1120.991536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.991536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.791536 (E_RNA) where: Base-Base interactions energy: -675.815 where: short stacking energy: -283.155 Base-Backbone interact. energy: -1.234 local terms energy: -319.742628 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -66.103 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: 485 Temperature: 1.200000 Total energy: -964.630429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.630429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.030429 (E_RNA) where: Base-Base interactions energy: -558.231 where: short stacking energy: -259.740 Base-Backbone interact. energy: -1.355 local terms energy: -275.444396 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -48.262 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -874.687082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.687082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.087082 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -205.696 Base-Backbone interact. energy: -1.743 local terms energy: -292.712233 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -49.841 tors. eta vs tors. theta energy: -40.594 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: 485 Temperature: 1.300000 Total energy: -758.134087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.134087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.734087 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -187.699 Base-Backbone interact. energy: -1.238 local terms energy: -252.144829 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -31.268 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -726.800518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.800518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.600518 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -159.833 Base-Backbone interact. energy: 0.863 local terms energy: -243.050846 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1446.856171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.856171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.456171 (E_RNA) where: Base-Base interactions energy: -928.115 where: short stacking energy: -377.221 Base-Backbone interact. energy: -2.255 local terms energy: -394.086317 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -76.457 flat angles P-C4'-P energy: -61.475 tors. eta vs tors. theta energy: -112.526 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: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1376.427026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.427026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.227026 (E_RNA) where: Base-Base interactions energy: -867.180 where: short stacking energy: -376.264 Base-Backbone interact. energy: -0.548 local terms energy: -393.499327 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -72.602 flat angles C4'-P-C4' energy: -83.348 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -112.434 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1383.713923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.713923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.913923 (E_RNA) where: Base-Base interactions energy: -861.346 where: short stacking energy: -365.418 Base-Backbone interact. energy: 1.627 local terms energy: -396.194979 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -62.152 tors. eta vs tors. theta energy: -109.575 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1251.463151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.463151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.063152 (E_RNA) where: Base-Base interactions energy: -778.811 where: short stacking energy: -324.927 Base-Backbone interact. energy: -2.421 local terms energy: -356.831266 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -76.310 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -96.364 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1233.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.886088 (E_RNA) where: Base-Base interactions energy: -747.543 where: short stacking energy: -318.256 Base-Backbone interact. energy: 0.337 local terms energy: -358.680141 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1110.597935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.597935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.197935 (E_RNA) where: Base-Base interactions energy: -672.786 where: short stacking energy: -283.417 Base-Backbone interact. energy: 0.288 local terms energy: -315.700120 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -65.069 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -927.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.561498 (E_RNA) where: Base-Base interactions energy: -534.567 where: short stacking energy: -237.375 Base-Backbone interact. energy: 0.169 local terms energy: -272.162851 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -876.006873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.006873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.406873 (E_RNA) where: Base-Base interactions energy: -487.994 where: short stacking energy: -224.280 Base-Backbone interact. energy: -1.883 local terms energy: -274.529661 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -46.724 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: 486 Temperature: 1.300000 Total energy: -769.566986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.566986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.966986 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -207.193 Base-Backbone interact. energy: 0.829 local terms energy: -264.448371 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -37.767 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -721.229420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.229420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.429420 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -177.848 Base-Backbone interact. energy: 0.004 local terms energy: -246.655617 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1453.953751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.953751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.553751 (E_RNA) where: Base-Base interactions energy: -923.014 where: short stacking energy: -389.480 Base-Backbone interact. energy: -2.137 local terms energy: -406.402809 where: bonds (distance) C4'-P energy: -70.525 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -89.204 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -113.097 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1384.314687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.314687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.714687 (E_RNA) where: Base-Base interactions energy: -859.399 where: short stacking energy: -354.037 Base-Backbone interact. energy: -0.834 local terms energy: -394.481227 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -85.624 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -111.904 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1332.121835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.121835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.721835 (E_RNA) where: Base-Base interactions energy: -844.216 where: short stacking energy: -359.017 Base-Backbone interact. energy: -1.497 local terms energy: -373.008778 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -80.352 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -114.416 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1310.492406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.492406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.292406 (E_RNA) where: Base-Base interactions energy: -814.808 where: short stacking energy: -334.024 Base-Backbone interact. energy: -1.973 local terms energy: -378.511964 where: bonds (distance) C4'-P energy: -63.636 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -94.956 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1218.226573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.226573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.226573 (E_RNA) where: Base-Base interactions energy: -743.944 where: short stacking energy: -324.768 Base-Backbone interact. energy: -0.167 local terms energy: -348.115743 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -99.797 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1118.646595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.646595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.246595 (E_RNA) where: Base-Base interactions energy: -683.025 where: short stacking energy: -295.419 Base-Backbone interact. energy: -2.289 local terms energy: -310.932353 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -77.251 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -915.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.749454 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -220.411 Base-Backbone interact. energy: -0.269 local terms energy: -291.334249 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -53.912 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -858.746250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.746250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.546250 (E_RNA) where: Base-Base interactions energy: -470.550 where: short stacking energy: -204.616 Base-Backbone interact. energy: -0.258 local terms energy: -272.738240 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -741.581306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.581306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.981306 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -183.821 Base-Backbone interact. energy: -1.782 local terms energy: -230.688737 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -28.347 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -737.677812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.677812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.877812 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -179.373 Base-Backbone interact. energy: 2.113 local terms energy: -259.123960 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1446.080850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.080850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.680850 (E_RNA) where: Base-Base interactions energy: -921.715 where: short stacking energy: -393.417 Base-Backbone interact. energy: -3.018 local terms energy: -398.948409 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -114.437 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1407.348142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.348142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.348142 (E_RNA) where: Base-Base interactions energy: -893.886 where: short stacking energy: -375.744 Base-Backbone interact. energy: 1.709 local terms energy: -389.171260 where: bonds (distance) C4'-P energy: -70.423 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -116.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1300.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.156173 (E_RNA) where: Base-Base interactions energy: -825.326 where: short stacking energy: -351.528 Base-Backbone interact. energy: 0.641 local terms energy: -362.471246 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -75.640 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -105.091 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: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1319.449956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.449956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.249956 (E_RNA) where: Base-Base interactions energy: -839.393 where: short stacking energy: -363.769 Base-Backbone interact. energy: -0.186 local terms energy: -364.670449 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -110.027 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1247.422584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.422584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.622584 (E_RNA) where: Base-Base interactions energy: -778.996 where: short stacking energy: -316.880 Base-Backbone interact. energy: -1.197 local terms energy: -339.429259 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -93.722 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1116.484725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.484725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.684725 (E_RNA) where: Base-Base interactions energy: -677.359 where: short stacking energy: -300.679 Base-Backbone interact. energy: -3.220 local terms energy: -308.105102 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -73.909 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: 488 Temperature: 1.200000 Total energy: -953.274364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.274364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.874364 (E_RNA) where: Base-Base interactions energy: -539.334 where: short stacking energy: -237.591 Base-Backbone interact. energy: -2.654 local terms energy: -297.885605 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -830.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.496886 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -215.491 Base-Backbone interact. energy: -0.875 local terms energy: -271.611214 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -42.063 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: 488 Temperature: 1.300000 Total energy: -751.962169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.762170 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.992 local terms energy: -240.774118 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -25.252 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -721.966085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.966085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166085 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.735 local terms energy: -219.678735 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1443.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.264367 (E_RNA) where: Base-Base interactions energy: -908.415 where: short stacking energy: -393.239 Base-Backbone interact. energy: -1.462 local terms energy: -409.387541 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -115.255 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1408.865696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.865696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.665696 (E_RNA) where: Base-Base interactions energy: -885.144 where: short stacking energy: -374.642 Base-Backbone interact. energy: -2.988 local terms energy: -396.532944 where: bonds (distance) C4'-P energy: -67.433 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -119.004 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1280.800261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.800261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.600261 (E_RNA) where: Base-Base interactions energy: -804.710 where: short stacking energy: -332.877 Base-Backbone interact. energy: -2.529 local terms energy: -358.361251 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -90.244 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1335.044283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.044283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.844283 (E_RNA) where: Base-Base interactions energy: -824.578 where: short stacking energy: -340.073 Base-Backbone interact. energy: -3.359 local terms energy: -391.906889 where: bonds (distance) C4'-P energy: -71.734 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -87.906 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -115.416 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1252.280840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.280840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.080840 (E_RNA) where: Base-Base interactions energy: -759.782 where: short stacking energy: -321.627 Base-Backbone interact. energy: -1.756 local terms energy: -366.543275 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -73.208 flat angles C4'-P-C4' energy: -76.808 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -97.302 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1064.943362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.943362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.143362 (E_RNA) where: Base-Base interactions energy: -623.404 where: short stacking energy: -265.699 Base-Backbone interact. energy: -1.064 local terms energy: -312.675407 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -78.475 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: 489 Temperature: 1.200000 Total energy: -959.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771641 (E_RNA) where: Base-Base interactions energy: -545.980 where: short stacking energy: -245.651 Base-Backbone interact. energy: -0.562 local terms energy: -298.229889 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -60.344 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -816.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.909881 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -192.539 Base-Backbone interact. energy: 1.752 local terms energy: -261.387503 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -761.786279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.786279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.186279 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -164.980 Base-Backbone interact. energy: 3.228 local terms energy: -271.119297 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -22.789 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -731.602092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.602092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402092 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.845 local terms energy: -238.339571 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1435.003325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.003325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.603325 (E_RNA) where: Base-Base interactions energy: -899.259 where: short stacking energy: -382.716 Base-Backbone interact. energy: 0.016 local terms energy: -413.360192 where: bonds (distance) C4'-P energy: -76.763 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -61.992 tors. eta vs tors. theta energy: -119.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1400.298555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.298555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.498555 (E_RNA) where: Base-Base interactions energy: -872.127 where: short stacking energy: -368.456 Base-Backbone interact. energy: 3.821 local terms energy: -404.191670 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -72.688 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -58.958 tors. eta vs tors. theta energy: -117.891 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1351.339123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.339123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.939123 (E_RNA) where: Base-Base interactions energy: -849.395 where: short stacking energy: -368.382 Base-Backbone interact. energy: -0.877 local terms energy: -387.667025 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -110.350 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1262.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.605691 (E_RNA) where: Base-Base interactions energy: -794.684 where: short stacking energy: -305.109 Base-Backbone interact. energy: -1.848 local terms energy: -352.072743 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -80.916 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -90.678 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1259.427078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.427078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.827078 (E_RNA) where: Base-Base interactions energy: -766.466 where: short stacking energy: -320.331 Base-Backbone interact. energy: -1.002 local terms energy: -362.359188 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -103.548 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1075.671491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.671491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.071491 (E_RNA) where: Base-Base interactions energy: -635.115 where: short stacking energy: -273.460 Base-Backbone interact. energy: -4.068 local terms energy: -315.888218 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -955.424934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.424934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.024934 (E_RNA) where: Base-Base interactions energy: -532.990 where: short stacking energy: -231.395 Base-Backbone interact. energy: -0.933 local terms energy: -308.101626 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -69.158 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -821.838285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.838285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.438285 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -206.035 Base-Backbone interact. energy: -1.107 local terms energy: -275.561173 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -72.268 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -800.386380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.386380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.986380 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -191.057 Base-Backbone interact. energy: 0.431 local terms energy: -255.766660 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -31.475 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: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -731.140519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.140519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.740519 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -174.462 Base-Backbone interact. energy: 0.777 local terms energy: -249.893921 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1447.247754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.247754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.047754 (E_RNA) where: Base-Base interactions energy: -912.342 where: short stacking energy: -382.302 Base-Backbone interact. energy: -2.178 local terms energy: -408.527897 where: bonds (distance) C4'-P energy: -83.379 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -79.622 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -113.120 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1382.386709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.386709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.786709 (E_RNA) where: Base-Base interactions energy: -850.232 where: short stacking energy: -349.759 Base-Backbone interact. energy: -0.628 local terms energy: -401.926006 where: bonds (distance) C4'-P energy: -64.167 bonds (distance) P-C4' energy: -80.536 flat angles C4'-P-C4' energy: -80.517 flat angles P-C4'-P energy: -64.852 tors. eta vs tors. theta energy: -111.854 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1346.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.377529 (E_RNA) where: Base-Base interactions energy: -867.739 where: short stacking energy: -379.581 Base-Backbone interact. energy: -0.739 local terms energy: -364.898894 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -111.470 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1251.614265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.614265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.614265 (E_RNA) where: Base-Base interactions energy: -771.222 where: short stacking energy: -332.063 Base-Backbone interact. energy: 0.182 local terms energy: -354.573796 where: bonds (distance) C4'-P energy: -62.111 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -75.862 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -96.534 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1238.272755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.272755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.072755 (E_RNA) where: Base-Base interactions energy: -806.243 where: short stacking energy: -351.818 Base-Backbone interact. energy: -1.589 local terms energy: -315.240699 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -92.999 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1050.521372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.521372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.321372 (E_RNA) where: Base-Base interactions energy: -600.511 where: short stacking energy: -258.755 Base-Backbone interact. energy: 0.208 local terms energy: -326.018755 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -71.893 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: 491 Temperature: 1.200000 Total energy: -961.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.501386 (E_RNA) where: Base-Base interactions energy: -576.179 where: short stacking energy: -256.859 Base-Backbone interact. energy: -0.585 local terms energy: -276.736688 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -59.474 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -838.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.723864 (E_RNA) where: Base-Base interactions energy: -470.274 where: short stacking energy: -215.807 Base-Backbone interact. energy: 0.600 local terms energy: -259.049912 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -795.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.604298 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.605 local terms energy: -268.090091 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -45.440 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -729.262470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.262470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.262470 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -181.993 Base-Backbone interact. energy: 1.085 local terms energy: -220.983849 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1442.072780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.072780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.872780 (E_RNA) where: Base-Base interactions energy: -917.804 where: short stacking energy: -402.704 Base-Backbone interact. energy: -1.114 local terms energy: -398.955277 where: bonds (distance) C4'-P energy: -76.235 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -54.602 tors. eta vs tors. theta energy: -114.962 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1378.806760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.806760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.206760 (E_RNA) where: Base-Base interactions energy: -865.843 where: short stacking energy: -358.902 Base-Backbone interact. energy: 0.052 local terms energy: -383.415025 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -54.862 tors. eta vs tors. theta energy: -114.997 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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1369.296008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.296008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.896008 (E_RNA) where: Base-Base interactions energy: -860.230 where: short stacking energy: -376.306 Base-Backbone interact. energy: -1.267 local terms energy: -394.399303 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -116.748 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1286.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.518482 (E_RNA) where: Base-Base interactions energy: -791.646 where: short stacking energy: -346.258 Base-Backbone interact. energy: 0.427 local terms energy: -367.298929 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -104.217 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1204.085654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.685654 (E_RNA) where: Base-Base interactions energy: -761.488 where: short stacking energy: -300.553 Base-Backbone interact. energy: -1.718 local terms energy: -327.480013 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -89.698 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1092.300538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.700538 (E_RNA) where: Base-Base interactions energy: -665.254 where: short stacking energy: -275.664 Base-Backbone interact. energy: 1.609 local terms energy: -308.056341 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -954.790491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.790491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.190491 (E_RNA) where: Base-Base interactions energy: -547.796 where: short stacking energy: -243.514 Base-Backbone interact. energy: -0.802 local terms energy: -294.592056 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -822.486606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.486606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286606 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -205.457 Base-Backbone interact. energy: -1.835 local terms energy: -268.212556 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -794.735518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.735518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.335518 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.166 local terms energy: -251.103793 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -46.634 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: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -717.269845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.269845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069845 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -176.042 Base-Backbone interact. energy: 2.590 local terms energy: -225.077611 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1427.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.320224 (E_RNA) where: Base-Base interactions energy: -895.628 where: short stacking energy: -373.538 Base-Backbone interact. energy: -1.262 local terms energy: -408.430318 where: bonds (distance) C4'-P energy: -76.695 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -112.443 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1374.324439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.324439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.124439 (E_RNA) where: Base-Base interactions energy: -880.463 where: short stacking energy: -378.174 Base-Backbone interact. energy: -1.025 local terms energy: -377.636341 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -81.892 flat angles P-C4'-P energy: -52.559 tors. eta vs tors. theta energy: -109.900 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1358.029322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.029322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.829322 (E_RNA) where: Base-Base interactions energy: -853.501 where: short stacking energy: -350.669 Base-Backbone interact. energy: -0.875 local terms energy: -379.453804 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -74.603 flat angles P-C4'-P energy: -54.045 tors. eta vs tors. theta energy: -106.769 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: 493 Temperature: 1.050000 Total energy: -1268.977078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.977078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.977078 (E_RNA) where: Base-Base interactions energy: -800.756 where: short stacking energy: -348.374 Base-Backbone interact. energy: -0.945 local terms energy: -341.275253 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -71.984 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -88.034 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1204.116711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.116711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.716711 (E_RNA) where: Base-Base interactions energy: -751.943 where: short stacking energy: -303.130 Base-Backbone interact. energy: -2.284 local terms energy: -336.489847 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -86.363 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1077.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.145948 (E_RNA) where: Base-Base interactions energy: -672.737 where: short stacking energy: -269.344 Base-Backbone interact. energy: 2.654 local terms energy: -283.063080 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -62.307 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: 493 Temperature: 1.200000 Total energy: -973.843246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.843246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.243246 (E_RNA) where: Base-Base interactions energy: -580.239 where: short stacking energy: -250.881 Base-Backbone interact. energy: 1.578 local terms energy: -283.582357 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -64.958 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -842.185076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.585076 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -209.843 Base-Backbone interact. energy: -2.934 local terms energy: -279.985462 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -49.966 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -832.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.350131 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -213.313 Base-Backbone interact. energy: -0.009 local terms energy: -271.296943 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -41.723 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -712.508300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308300 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -177.168 Base-Backbone interact. energy: 2.618 local terms energy: -229.794329 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1433.073993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.073993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.073993 (E_RNA) where: Base-Base interactions energy: -898.095 where: short stacking energy: -386.644 Base-Backbone interact. energy: -0.963 local terms energy: -408.016401 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -115.555 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: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1381.906140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.506140 (E_RNA) where: Base-Base interactions energy: -876.568 where: short stacking energy: -386.138 Base-Backbone interact. energy: -0.338 local terms energy: -391.600735 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -63.970 tors. eta vs tors. theta energy: -122.498 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1365.038142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.038142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.238142 (E_RNA) where: Base-Base interactions energy: -862.475 where: short stacking energy: -351.013 Base-Backbone interact. energy: -1.826 local terms energy: -372.937285 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -102.999 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: 494 Temperature: 1.050000 Total energy: -1305.882786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.882786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.282786 (E_RNA) where: Base-Base interactions energy: -803.955 where: short stacking energy: -338.070 Base-Backbone interact. energy: -1.070 local terms energy: -371.258546 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -80.871 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -100.812 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1176.252793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.252793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.052793 (E_RNA) where: Base-Base interactions energy: -726.131 where: short stacking energy: -293.828 Base-Backbone interact. energy: -0.365 local terms energy: -334.556600 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -78.673 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -80.966 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1099.170274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.170274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.370274 (E_RNA) where: Base-Base interactions energy: -650.267 where: short stacking energy: -265.785 Base-Backbone interact. energy: -0.208 local terms energy: -320.894869 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -71.591 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -61.469 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: 494 Temperature: 1.200000 Total energy: -999.209918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.209918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009918 (E_RNA) where: Base-Base interactions energy: -582.854 where: short stacking energy: -250.861 Base-Backbone interact. energy: -2.355 local terms energy: -298.800604 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -71.876 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: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -826.383551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.383551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.783551 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -189.026 Base-Backbone interact. energy: -0.733 local terms energy: -268.519381 where: bonds (distance) C4'-P energy: -71.364 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -36.616 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -785.719552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.719552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.919552 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -201.200 Base-Backbone interact. energy: -2.086 local terms energy: -245.287084 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -35.199 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -731.258507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.258507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.858507 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -170.212 Base-Backbone interact. energy: 0.423 local terms energy: -244.979728 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -34.561 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1430.490540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.490540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.090540 (E_RNA) where: Base-Base interactions energy: -917.012 where: short stacking energy: -388.871 Base-Backbone interact. energy: -0.293 local terms energy: -390.785334 where: bonds (distance) C4'-P energy: -71.226 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -83.083 flat angles P-C4'-P energy: -56.572 tors. eta vs tors. theta energy: -114.793 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1402.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.129930 (E_RNA) where: Base-Base interactions energy: -881.892 where: short stacking energy: -366.097 Base-Backbone interact. energy: -2.185 local terms energy: -391.053455 where: bonds (distance) C4'-P energy: -72.549 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -79.123 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -115.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1360.647972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.647972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.247972 (E_RNA) where: Base-Base interactions energy: -863.646 where: short stacking energy: -367.338 Base-Backbone interact. energy: -1.778 local terms energy: -381.824095 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -79.884 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -108.328 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: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1271.351036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.351036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.551036 (E_RNA) where: Base-Base interactions energy: -780.610 where: short stacking energy: -325.950 Base-Backbone interact. energy: -1.225 local terms energy: -361.715848 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -71.724 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1232.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.630697 (E_RNA) where: Base-Base interactions energy: -770.682 where: short stacking energy: -305.423 Base-Backbone interact. energy: -1.986 local terms energy: -345.962703 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -83.108 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: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1068.639403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.639403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.639403 (E_RNA) where: Base-Base interactions energy: -624.479 where: short stacking energy: -261.986 Base-Backbone interact. energy: -3.025 local terms energy: -315.135619 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -62.694 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: 495 Temperature: 1.200000 Total energy: -1000.256712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.256712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.656712 (E_RNA) where: Base-Base interactions energy: -571.645 where: short stacking energy: -254.512 Base-Backbone interact. energy: -0.830 local terms energy: -316.181787 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -844.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.117429 (E_RNA) where: Base-Base interactions energy: -460.155 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.269 local terms energy: -268.693288 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -41.681 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -758.680528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.680528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.280528 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -170.841 Base-Backbone interact. energy: -2.180 local terms energy: -254.131289 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -28.366 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -739.090990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.090990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890990 (E_RNA) where: Base-Base interactions energy: -375.798 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.616 local terms energy: -247.477802 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1411.883385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.883385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.283385 (E_RNA) where: Base-Base interactions energy: -898.229 where: short stacking energy: -381.375 Base-Backbone interact. energy: -2.079 local terms energy: -390.975354 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -67.092 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -111.864 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1410.875634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.875634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.075634 (E_RNA) where: Base-Base interactions energy: -893.803 where: short stacking energy: -384.926 Base-Backbone interact. energy: -0.647 local terms energy: -388.625226 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -78.466 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -117.181 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1352.963631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.963631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.763631 (E_RNA) where: Base-Base interactions energy: -841.824 where: short stacking energy: -364.329 Base-Backbone interact. energy: -0.728 local terms energy: -395.211207 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -113.902 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1276.613575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.613575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.813575 (E_RNA) where: Base-Base interactions energy: -792.011 where: short stacking energy: -314.546 Base-Backbone interact. energy: -2.414 local terms energy: -354.388476 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -77.938 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -94.684 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1224.100390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.700390 (E_RNA) where: Base-Base interactions energy: -771.623 where: short stacking energy: -318.739 Base-Backbone interact. energy: -0.884 local terms energy: -338.192804 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -65.687 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -86.887 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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1065.979321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.979321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.979321 (E_RNA) where: Base-Base interactions energy: -639.181 where: short stacking energy: -262.126 Base-Backbone interact. energy: -2.350 local terms energy: -298.448336 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -59.620 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: 496 Temperature: 1.200000 Total energy: -1004.104401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.104401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.304401 (E_RNA) where: Base-Base interactions energy: -589.380 where: short stacking energy: -246.567 Base-Backbone interact. energy: -1.979 local terms energy: -302.944902 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -67.929 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -796.718535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.718535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.118535 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -181.974 Base-Backbone interact. energy: -2.597 local terms energy: -246.512658 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -27.872 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -735.611015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.611015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.411015 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -185.200 Base-Backbone interact. energy: 1.583 local terms energy: -242.132782 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -38.062 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: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -719.031053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.031053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631053 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -175.788 Base-Backbone interact. energy: -2.334 local terms energy: -206.903872 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1430.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.002811 (E_RNA) where: Base-Base interactions energy: -906.610 where: short stacking energy: -375.076 Base-Backbone interact. energy: -2.487 local terms energy: -400.905870 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -113.256 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: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1381.529191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.529191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.929191 (E_RNA) where: Base-Base interactions energy: -868.555 where: short stacking energy: -382.281 Base-Backbone interact. energy: 0.698 local terms energy: -384.072306 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -108.364 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1366.705901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.705901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.305901 (E_RNA) where: Base-Base interactions energy: -853.011 where: short stacking energy: -361.117 Base-Backbone interact. energy: -1.426 local terms energy: -398.868875 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -112.971 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1307.897142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.897142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.297142 (E_RNA) where: Base-Base interactions energy: -805.636 where: short stacking energy: -330.987 Base-Backbone interact. energy: 0.044 local terms energy: -372.704215 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -99.288 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1234.208435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.208435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.008435 (E_RNA) where: Base-Base interactions energy: -763.677 where: short stacking energy: -321.041 Base-Backbone interact. energy: 0.184 local terms energy: -355.515328 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -96.838 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1070.619712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.419712 (E_RNA) where: Base-Base interactions energy: -632.007 where: short stacking energy: -291.850 Base-Backbone interact. energy: 0.636 local terms energy: -324.048449 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -75.588 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1026.543992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.543992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.943992 (E_RNA) where: Base-Base interactions energy: -619.605 where: short stacking energy: -273.438 Base-Backbone interact. energy: 3.749 local terms energy: -290.087935 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -878.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.227972 (E_RNA) where: Base-Base interactions energy: -492.252 where: short stacking energy: -231.043 Base-Backbone interact. energy: 2.028 local terms energy: -277.004135 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -44.931 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -745.839922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.839922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.239922 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -188.735 Base-Backbone interact. energy: 0.877 local terms energy: -242.231806 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -32.183 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -739.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.095787 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -189.048 Base-Backbone interact. energy: 3.085 local terms energy: -235.799061 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -27.430 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: 498 Temperature: 0.900000 Total energy: -1443.987444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.787444 (E_RNA) where: Base-Base interactions energy: -901.855 where: short stacking energy: -381.147 Base-Backbone interact. energy: -1.489 local terms energy: -416.443519 where: bonds (distance) C4'-P energy: -81.298 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -63.446 tors. eta vs tors. theta energy: -109.071 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1363.053501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.053501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.453501 (E_RNA) where: Base-Base interactions energy: -846.318 where: short stacking energy: -350.895 Base-Backbone interact. energy: -1.841 local terms energy: -385.294052 where: bonds (distance) C4'-P energy: -79.395 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -105.148 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1368.231342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.231342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.831342 (E_RNA) where: Base-Base interactions energy: -862.038 where: short stacking energy: -366.681 Base-Backbone interact. energy: -0.847 local terms energy: -391.946656 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -61.876 tors. eta vs tors. theta energy: -127.407 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1299.688575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.688575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.088575 (E_RNA) where: Base-Base interactions energy: -807.050 where: short stacking energy: -339.970 Base-Backbone interact. energy: -0.664 local terms energy: -362.374430 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -79.703 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -99.484 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1271.612611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.612611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.012611 (E_RNA) where: Base-Base interactions energy: -792.752 where: short stacking energy: -341.022 Base-Backbone interact. energy: -1.049 local terms energy: -366.211798 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -104.037 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1052.475059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.475059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.275059 (E_RNA) where: Base-Base interactions energy: -613.935 where: short stacking energy: -277.823 Base-Backbone interact. energy: -1.441 local terms energy: -321.899550 where: bonds (distance) C4'-P energy: -66.114 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -73.517 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1013.067425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.667425 (E_RNA) where: Base-Base interactions energy: -597.057 where: short stacking energy: -257.245 Base-Backbone interact. energy: -0.596 local terms energy: -293.014482 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -855.720817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.720817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.120817 (E_RNA) where: Base-Base interactions energy: -481.854 where: short stacking energy: -204.464 Base-Backbone interact. energy: -1.220 local terms energy: -261.046262 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -34.993 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -737.946082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.946082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.546082 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.252 local terms energy: -252.283283 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -19.382 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: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -734.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.363059 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -161.825 Base-Backbone interact. energy: 3.585 local terms energy: -247.834125 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -22.386 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: 499 Temperature: 0.900000 Total energy: -1439.359277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.359277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.159277 (E_RNA) where: Base-Base interactions energy: -916.686 where: short stacking energy: -400.114 Base-Backbone interact. energy: -1.055 local terms energy: -397.418446 where: bonds (distance) C4'-P energy: -76.077 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -115.260 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: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1411.226293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.226293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.426293 (E_RNA) where: Base-Base interactions energy: -884.554 where: short stacking energy: -363.582 Base-Backbone interact. energy: -0.745 local terms energy: -398.126919 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -82.899 flat angles C4'-P-C4' energy: -81.947 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -109.766 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1344.319327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.119327 (E_RNA) where: Base-Base interactions energy: -842.699 where: short stacking energy: -366.986 Base-Backbone interact. energy: -0.307 local terms energy: -386.113511 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -88.854 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -115.332 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1295.629514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.629514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.829514 (E_RNA) where: Base-Base interactions energy: -784.236 where: short stacking energy: -341.922 Base-Backbone interact. energy: -0.470 local terms energy: -383.124145 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -99.809 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1265.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.103533 (E_RNA) where: Base-Base interactions energy: -802.122 where: short stacking energy: -332.194 Base-Backbone interact. energy: -0.874 local terms energy: -351.107931 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -102.390 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1053.664493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.664493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.264493 (E_RNA) where: Base-Base interactions energy: -615.927 where: short stacking energy: -259.570 Base-Backbone interact. energy: -1.284 local terms energy: -314.053502 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -62.101 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: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1048.410601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.410601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.210601 (E_RNA) where: Base-Base interactions energy: -626.911 where: short stacking energy: -272.150 Base-Backbone interact. energy: 0.813 local terms energy: -307.112661 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -66.159 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -839.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271392 (E_RNA) where: Base-Base interactions energy: -475.341 where: short stacking energy: -202.345 Base-Backbone interact. energy: 2.812 local terms energy: -255.742660 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -29.944 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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -760.142925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.142925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.742925 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -180.506 Base-Backbone interact. energy: -1.113 local terms energy: -256.507385 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -23.679 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: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -722.107633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.107633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507633 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -177.377 Base-Backbone interact. energy: 0.799 local terms energy: -227.122657 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -35.001 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: 500 Temperature: 0.900000 Total energy: -1428.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.742644 (E_RNA) where: Base-Base interactions energy: -907.899 where: short stacking energy: -380.367 Base-Backbone interact. energy: 0.585 local terms energy: -398.428573 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -75.614 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -108.881 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: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1380.992674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.992674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.192674 (E_RNA) where: Base-Base interactions energy: -867.971 where: short stacking energy: -353.222 Base-Backbone interact. energy: -0.987 local terms energy: -384.235227 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -80.822 flat angles C4'-P-C4' energy: -80.864 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -107.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1348.971834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.971834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.571834 (E_RNA) where: Base-Base interactions energy: -843.689 where: short stacking energy: -372.049 Base-Backbone interact. energy: -1.946 local terms energy: -389.937152 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -82.929 flat angles P-C4'-P energy: -64.219 tors. eta vs tors. theta energy: -113.980 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: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1308.012586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.012586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.012586 (E_RNA) where: Base-Base interactions energy: -823.572 where: short stacking energy: -349.720 Base-Backbone interact. energy: -1.708 local terms energy: -356.732601 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -97.110 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: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1210.889169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.889169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.689169 (E_RNA) where: Base-Base interactions energy: -751.786 where: short stacking energy: -298.573 Base-Backbone interact. energy: -0.086 local terms energy: -343.817505 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -88.820 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1071.107277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.107277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.107277 (E_RNA) where: Base-Base interactions energy: -632.974 where: short stacking energy: -269.118 Base-Backbone interact. energy: -0.593 local terms energy: -311.539919 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -75.116 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -68.799 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: 500 Temperature: 1.200000 Total energy: -1000.807183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.807183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.407183 (E_RNA) where: Base-Base interactions energy: -589.972 where: short stacking energy: -255.010 Base-Backbone interact. energy: 2.255 local terms energy: -299.690186 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -71.696 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -838.899897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.899897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.499897 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -186.673 Base-Backbone interact. energy: -1.301 local terms energy: -285.284777 where: bonds (distance) C4'-P energy: -75.173 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -744.884133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.884133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.084133 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -199.339 Base-Backbone interact. energy: 0.355 local terms energy: -249.916938 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -27.368 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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -776.022478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.022478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.822478 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -184.334 Base-Backbone interact. energy: -0.335 local terms energy: -259.970180 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1442.126626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.126626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.726626 (E_RNA) where: Base-Base interactions energy: -905.962 where: short stacking energy: -368.675 Base-Backbone interact. energy: -1.578 local terms energy: -412.186543 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -79.140 flat angles C4'-P-C4' energy: -86.565 flat angles P-C4'-P energy: -59.530 tors. eta vs tors. theta energy: -109.386 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: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1391.010300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.010300 (E_RNA) where: Base-Base interactions energy: -872.678 where: short stacking energy: -370.887 Base-Backbone interact. energy: -0.922 local terms energy: -391.409484 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -85.081 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -106.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1370.113603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.113603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.913603 (E_RNA) where: Base-Base interactions energy: -875.081 where: short stacking energy: -373.096 Base-Backbone interact. energy: -0.777 local terms energy: -379.055512 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -113.016 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1320.053610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.053610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.453610 (E_RNA) where: Base-Base interactions energy: -823.091 where: short stacking energy: -357.754 Base-Backbone interact. energy: -3.751 local terms energy: -372.611224 where: bonds (distance) C4'-P energy: -74.852 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -104.187 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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1233.817758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.817758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.617758 (E_RNA) where: Base-Base interactions energy: -777.363 where: short stacking energy: -306.207 Base-Backbone interact. energy: -2.180 local terms energy: -339.074441 where: bonds (distance) C4'-P energy: -68.572 bonds (distance) P-C4' energy: -69.721 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -79.937 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1072.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.628956 (E_RNA) where: Base-Base interactions energy: -630.967 where: short stacking energy: -280.718 Base-Backbone interact. energy: -0.664 local terms energy: -317.997804 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -75.109 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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1029.014392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.014392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.614392 (E_RNA) where: Base-Base interactions energy: -614.315 where: short stacking energy: -270.715 Base-Backbone interact. energy: -0.884 local terms energy: -300.414803 where: bonds (distance) C4'-P energy: -72.234 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -837.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.898384 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -196.362 Base-Backbone interact. energy: -1.726 local terms energy: -285.581591 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -68.852 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -42.767 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: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -754.993293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.993293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.393293 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.024 local terms energy: -256.323390 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -33.796 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: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -734.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.316594 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -181.795 Base-Backbone interact. energy: 0.982 local terms energy: -240.493472 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -31.950 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 62858089 moves confirmed later: 70092889 all moves confirmed: 132950978 percent of confirmed moves: 16.618872 current total energy: -1351.757950 recalc. total energy: -1351.757950 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 71621949 moves confirmed later: 81534075 all moves confirmed: 153156024 percent of confirmed moves: 19.144503 current total energy: -1324.726086 recalc. total energy: -1324.726086 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 66445070 moves confirmed later: 74889677 all moves confirmed: 141334747 percent of confirmed moves: 17.666843 current total energy: -1186.758551 recalc. total energy: -1186.758551 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 60524440 moves confirmed later: 66956765 all moves confirmed: 127481205 percent of confirmed moves: 15.935151 current total energy: -1279.537541 recalc. total energy: -1279.537541 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 57386789 moves confirmed later: 63127768 all moves confirmed: 120514557 percent of confirmed moves: 15.064320 current total energy: -1108.827903 recalc. total energy: -1108.827903 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 69285733 moves confirmed later: 78537774 all moves confirmed: 147823507 percent of confirmed moves: 18.477938 current total energy: -1000.140282 recalc. total energy: -1000.140282 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 99392717 moves confirmed later: 118401437 all moves confirmed: 217794154 percent of confirmed moves: 27.224269 current total energy: -958.311540 recalc. total energy: -958.311540 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 76372267 moves confirmed later: 87910981 all moves confirmed: 164283248 percent of confirmed moves: 20.535406 current total energy: -776.970907 recalc. total energy: -776.970907 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 100636863 moves confirmed later: 120140309 all moves confirmed: 220777172 percent of confirmed moves: 27.597147 current total energy: -657.753078 recalc. total energy: -657.753078 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 87565851 moves confirmed later: 102964900 all moves confirmed: 190530751 percent of confirmed moves: 23.816344 current total energy: -625.979427 recalc. total energy: -625.979427 out arg RESULTS//1/HIV115-1dc84ba8_01 Time of doing 8000000 iterations: 16657.130 seconds